N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 859944
• 分子式: C18H16F2N2O2
• 平均质量: 330.3286464
• 单一同位素质量: 330.1179842
• SMILES: c12n(ccc2ccc(c1)C(=O)NCc1c(c(c(cc1)OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H16F2N2O2/c1-22-8-7-11-3-4-12(9-14(11)22)18(23)21-10-13-5-6-15(24-2)17(20)16(13)19/h3-9H,10H2,1-2H3,(H,21,23)
• InChIKey: ZSHITBIUYVDABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylindole-6-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.849936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2222059
• LogD (pH = 7.4): 3.2222059
• Log P: 3.2222059
• 摩尔折射率: 87.5249 cm^3
• 极化性: 33.40245 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: 3.2
• LOG S: -4.34
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4