N-[(5-chloro-2-methoxyphenyl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 661042
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C20H21ClN2O3/c1-22(12-14-9-15(21)5-8-19(14)26-4)20(24)18-11-13-10-16(25-3)6-7-17(13)23(18)2/h5-11H,12H2,1-4H3
• InChIKey: FRFVCNQJOMAFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5268526
• LogD (pH = 7.4): 3.5268526
• Log P: 3.5268526
• 摩尔折射率: 103.1343 cm^3
• 极化性: 40.293022 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5