N-cyclopropyl-4-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 408377
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N(C(=O)c1ccc(cc1)CO)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(cc1)CO)C1CC1
• InChI: InChI=1S/C19H21NO3/c1-23-18-5-3-2-4-16(18)12-20(17-10-11-17)19(22)15-8-6-14(13-21)7-9-15/h2-9,17,21H,10-13H2,1H3
• InChIKey: YMBFCDOJMODMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]benzamide
• 别名: N-cyclopropyl-4-(hydroxymethyl)-N-(2-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.536255
• LogD (pH = 7.4): 2.536255
• Log P: 2.536255
• 摩尔折射率: 90.0327 cm^3
• 极化性: 34.358677 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6