N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 622420
• 分子式: C20H23F2NO3
• 平均质量: 363.3983264
• 单一同位素质量: 363.16460004
• SMILES: c1(c(c(CNC(=O)c2cc(CCC(O)(C)C)ccc2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H23F2NO3/c1-20(2,25)10-9-13-5-4-6-14(11-13)19(24)23-12-15-7-8-16(26-3)18(22)17(15)21/h4-8,11,25H,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: WKQAGRIIDUNHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.790456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5627995
• LogD (pH = 7.4): 3.5627997
• Log P: 3.5627997
• 摩尔折射率: 96.7706 cm^3
• 极化性: 36.231655 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7