5-methoxy-1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 465750
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-16(14-26-11-10-17-6-4-5-7-18(17)15-26)24-23(27)22-13-19-12-20(28-3)8-9-21(19)25(22)2/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,24,27)
• InChIKey: XENLDTFQTAECJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.062454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98882115
• LogD (pH = 7.4): 2.733811
• Log P: 3.3319113
• 摩尔折射率: 112.7171 cm^3
• 极化性: 44.036198 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5