10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-16,17-dimethoxy-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: 216811
• 分子式: C33H30N4O4
• 平均质量: 546.6157
• 单一同位素质量: 546.22670546
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C33H30N4O4/c1-19-8-7-11-25(20(19)2)35-14-16-36(17-15-35)32(38)24-18-23-21-9-5-6-10-26(21)37-30(23)29(34-24)22-12-13-27(40-3)31(41-4)28(22)33(37)39/h5-13,18H,14-17H2,1-4H3
• InChIKey: XRMNYTXEPAIZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-16,17-dimethoxy-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: 10-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-16,17-dimethoxy-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: 164272721
• PubChem CID: 16407008

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.232295
• LogD (pH = 7.4): 5.240504
• Log P: 5.2406096
• 摩尔折射率: 158.0195 cm^3
• 极化性: 63.079243 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