3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

• ChemBase编号: 224095
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: N1(C(C(c2c(C1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)C1N(C)C(=O)c2c(C1C(=O)NCCc1c[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C29H29N3O4/c1-32-27(18-12-13-24(35-2)25(16-18)36-3)26(21-9-4-5-10-22(21)29(32)34)28(33)30-15-14-19-17-31-23-11-7-6-8-20(19)23/h4-13,16-17,26-27,31H,14-15H2,1-3H3,(H,30,33)
• InChIKey: LFOKZWQYEPIHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

登记号

• PubChem SID: 164280005
• PubChem CID: 49652726

理论计算性质

• Acid pKa: 15.273862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.687306
• LogD (pH = 7.4): 3.6873062
• Log P: 3.6873062
• 摩尔折射率: 138.7075 cm^3
• 极化性: 54.110893 Å^3
• 极化表面积: 83.66 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