N-cyclopropyl-2-fluoro-6-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 491371
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CC1)c1c(F)cccc1O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1c(O)cccc1F)C1CC1
• InChI: InChI=1S/C18H18FNO3/c1-23-16-8-3-2-5-12(16)11-20(13-9-10-13)18(22)17-14(19)6-4-7-15(17)21/h2-8,13,21H,9-11H2,1H3
• InChIKey: FPOXFUXRYLHOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-6-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-6-hydroxy-N-[(2-methoxyphenyl)methyl]benzamide
• 别名: N-cyclopropyl-2-fluoro-6-hydroxy-N-(2-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.391563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7872453
• LogD (pH = 7.4): 3.4908965
• Log P: 3.7927413
• 摩尔折射率: 85.4141 cm^3
• 极化性: 32.194572 Å^3
• 极化表面积: 49.77 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: 3.21
• LOG S: -3.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5