10-[4-(3-chlorophenyl)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: 217441
• 分子式: C31H25ClN4O4
• 平均质量: 553.0076
• 单一同位素质量: 552.15643298
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2cc(Cl)ccc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C31H25ClN4O4/c1-39-25-11-10-21-26(29(25)40-2)31(38)36-24-9-4-3-8-20(24)22-17-23(33-27(21)28(22)36)30(37)35-14-12-34(13-15-35)19-7-5-6-18(32)16-19/h3-11,16-17H,12-15H2,1-2H3
• InChIKey: RNKYOHAPDAKCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(3-chlorophenyl)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-(3-chlorophenyl)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: 164273351
• PubChem CID: 16407477

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8177614
• LogD (pH = 7.4): 4.8178105
• Log P: 4.8178115
• 摩尔折射率: 152.7419 cm^3
• 极化性: 61.37498 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