N-[(2-chloro-6-fluorophenyl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 627201
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H16ClFN2O2/c1-22-16-7-6-12(24-2)8-11(16)9-17(22)18(23)21-10-13-14(19)4-3-5-15(13)20/h3-9H,10H2,1-2H3,(H,21,23)
• InChIKey: AHOYEWHDGSPJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6035497
• LogD (pH = 7.4): 3.6035495
• Log P: 3.6035497
• 摩尔折射率: 91.9908 cm^3
• 极化性: 35.61439 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4