4-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide

• ChemBase编号: 212038
• 分子式: C30H26N4O4
• 平均质量: 506.55184
• 单一同位素质量: 506.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCC=C)cc1
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H26N4O4/c1-3-15-31-28(35)18-11-13-20(14-12-18)33-29(36)25-17-23-22-9-4-5-10-24(22)32-26(23)27(34(25)30(33)37)19-7-6-8-21(16-19)38-2/h3-14,16,25,27,32H,1,15,17H2,2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: CPLWDSRNEYEHSH-PVCWFJFTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide

登记号

• PubChem SID: 164267948
• PubChem CID: 16404218

理论计算性质

• Acid pKa: 12.916489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.082306
• LogD (pH = 7.4): 4.082305
• Log P: 4.0823064
• 摩尔折射率: 143.1324 cm^3
• 极化性: 55.488026 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds