4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide

• ChemBase编号: 623011
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C1(NC(=O)c2cc(c(cc2)O)OC)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H21NO3/c1-13-3-5-14(6-4-13)12-19(9-10-19)20-18(22)15-7-8-16(21)17(11-15)23-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: UHGDIEXXVKEXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• IUPAC传统名: 4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• 别名: 4-hydroxy-3-methoxy-N-[1-(4-methylbenzyl)cyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.956828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5020638
• LogD (pH = 7.4): 3.4904163
• Log P: 3.5022144
• 摩尔折射率: 89.9868 cm^3
• 极化性: 34.275974 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.83
• LOG S: -3.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5