N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-methoxy-N-(2-methoxybenzoyl)benzamide

• ChemBase编号: 192114
• 分子式: C32H30N4O6
• 平均质量: 566.6038
• 单一同位素质量: 566.2165347
• SMILES: N1(N(C(=O)c2c(OC)cccc2)C(=O)c2c(OC)cccc2)C(=O)[C@H]2N(C(c3c(C2)c2c([nH]3)cccc2)(C)C)C(=O)C1
• Canonical SMILES: COc1ccccc1C(=O)N(C(=O)c1ccccc1OC)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C32H30N4O6/c1-32(2)28-22(19-11-5-8-14-23(19)33-28)17-24-31(40)34(18-27(37)35(24)32)36(29(38)20-12-6-9-15-25(20)41-3)30(39)21-13-7-10-16-26(21)42-4/h5-16,24,33H,17-18H2,1-4H3/t24-/m0/s1
• InChIKey: RRSPMXGQVLFZHI-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-methoxy-N-(2-methoxybenzoyl)benzamide
• IUPAC传统名: N-[(8S)-2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]-2-methoxy-N-(2-methoxybenzoyl)benzamide

登记号

• PubChem SID: 164248024
• PubChem CID: 1770064

理论计算性质

• Acid pKa: 15.052381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4975076
• LogD (pH = 7.4): 3.4975076
• Log P: 3.4975076
• 摩尔折射率: 154.8914 cm^3
• 极化性: 59.97688 Å^3
• 极化表面积: 112.25 Å^2
• 可自由旋转的化学键: 5
• 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