N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 219013
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1c(C(=O)NCCc2c[nH]c3c2cccc3)cccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-36-26-15-19-12-14-33(18-21(19)16-27(26)37-2)29(35)32-25-10-6-4-8-23(25)28(34)30-13-11-20-17-31-24-9-5-3-7-22(20)24/h3-10,15-17,31H,11-14,18H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: HQHVHLHSLYESBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164274923
• PubChem CID: 16408940

理论计算性质

• Acid pKa: 11.973985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6099944
• LogD (pH = 7.4): 4.6099834
• Log P: 4.6099944
• 摩尔折射率: 144.6689 cm^3
• 极化性: 55.232388 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7
• 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