2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]acetic acid

• ChemBase编号: 70393
• 分子式: C32H27NO5
• 平均质量: 505.56048
• 单一同位素质量: 505.18892297
• SMILES: C(=O)(COc1ccc2c(CCc3c(C2NC(=O)OCC2c4ccccc4c4ccccc24)cccc3)c1)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)CCc1c(C2NC(=O)OCC2c3ccccc3c3c2cccc3)cccc1
• InChI: InChI=1S/C32H27NO5/c34-30(35)19-37-22-15-16-24-21(17-22)14-13-20-7-1-2-8-23(20)31(24)33-32(36)38-18-29-27-11-5-3-9-25(27)26-10-4-6-12-28(26)29/h1-12,15-17,29,31H,13-14,18-19H2,(H,33,36)(H,34,35)
• InChIKey: XHOBPBDZGGKEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]acetic acid; 2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]acetic acid
• IUPAC传统名: [(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]acetic acid; [(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]acetic acid
• 别名: 2-((5-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)oxy)acetic acid

登记号

• CAS号: 212783-75-0
• MDL号: MFCD07783960
• PubChem SID: 162036112
• PubChem CID: 10553577

理论计算性质

• Acid pKa: 3.666724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5597615
• LogD (pH = 7.4): 3.0721369
• Log P: 6.390712
• 摩尔折射率: 143.722 cm^3
• 极化性: 56.662 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%