16,17-dimethoxy-10-(4-phenylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 217398
• 分子式: C31H26N4O4
• 平均质量: 518.56254
• 单一同位素质量: 518.19540533
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)c1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C31H26N4O4/c1-38-25-13-12-21-26(29(25)39-2)31(37)35-24-11-7-6-10-20(24)22-18-23(32-27(21)28(22)35)30(36)34-16-14-33(15-17-34)19-8-4-3-5-9-19/h3-13,18H,14-17H2,1-2H3
• InChIKey: NHGKPMWNQIMOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-10-(4-phenylpiperazine-1-carbonyl)-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-nonaen-19-one
• IUPAC传统名: 16,17-dimethoxy-10-(4-phenylpiperazine-1-carbonyl)-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-nonaen-19-one

登记号

• PubChem SID: 164273308
• PubChem CID: 16407440

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2101364
• LogD (pH = 7.4): 4.213721
• Log P: 4.2137666
• 摩尔折射率: 147.9371 cm^3
• 极化性: 59.546978 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 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