2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 215148
• 分子式: C35H30N4O5
• 平均质量: 586.6365
• 单一同位素质量: 586.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccccc1C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C35H30N4O5/c1-43-23-17-15-21(16-18-23)32-31-26(24-10-4-6-12-27(24)37-31)19-29-34(41)39(35(42)38(29)32)28-13-7-5-11-25(28)33(40)36-20-22-9-3-8-14-30(22)44-2/h3-18,29,32,37H,19-20H2,1-2H3,(H,36,40)/t29-,32?/m0/s1
• InChIKey: RQFYMSRCIOVIJO-QGFKTNLFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(2-methoxyphenyl)methyl]benzamide
• IUPAC传统名: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(2-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164271058
• PubChem CID: 16405780

理论计算性质

• Acid pKa: 12.887753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.917858
• LogD (pH = 7.4): 4.9178567
• Log P: 4.917858
• 摩尔折射率: 165.0455 cm^3
• 极化性: 64.15791 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds