N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 217508
• 分子式: C31H27N3O6
• 平均质量: 537.56258
• 单一同位素质量: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCc1cc(c(cc1)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C31H27N3O6/c1-37-23-11-9-17(15-25(23)39-3)13-14-32-30(35)21-16-20-18-7-5-6-8-22(18)34-28(20)27(33-21)19-10-12-24(38-2)29(40-4)26(19)31(34)36/h5-12,15-16H,13-14H2,1-4H3,(H,32,35)
• InChIKey: YHJWDZZGUIRARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164273418
• PubChem CID: 16407521

理论计算性质

• Acid pKa: 15.078451
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9496424
• LogD (pH = 7.4): 3.9496427
• Log P: 3.9496427
• 摩尔折射率: 148.7858 cm^3
• 极化性: 60.45888 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 8
• 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