N-[(4-chlorophenyl)methyl]-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase编号: 217460
• 分子式: C28H20ClN3O4
• 平均质量: 497.9291
• 单一同位素质量: 497.11423382
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1ccc(Cl)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C28H20ClN3O4/c1-35-22-12-11-18-23(26(22)36-2)28(34)32-21-6-4-3-5-17(21)19-13-20(31-24(18)25(19)32)27(33)30-14-15-7-9-16(29)10-8-15/h3-13H,14H2,1-2H3,(H,30,33)
• InChIKey: ORUIXUZJILYGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

登记号

• PubChem SID: 164273370
• PubChem CID: 16407489

理论计算性质

• Acid pKa: 15.048425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5803685
• LogD (pH = 7.4): 4.5803685
• Log P: 4.5803685
• 摩尔折射率: 135.9092 cm^3
• 极化性: 55.440197 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds