3-{cyclopropyl[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}benzoic acid

• ChemBase编号: 837501
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)O)OC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1cccc(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C19H19NO5/c1-25-17-9-12(5-8-16(17)21)11-20(15-6-7-15)18(22)13-3-2-4-14(10-13)19(23)24/h2-5,8-10,15,21H,6-7,11H2,1H3,(H,23,24)
• InChIKey: VCGRKIYQSAXWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{cyclopropyl[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-{cyclopropyl[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}benzoic acid
• 别名: 3-{[cyclopropyl(4-hydroxy-3-methoxybenzyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8820612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0346122
• LogD (pH = 7.4): -0.5664223
• Log P: 2.657622
• 摩尔折射率: 92.4539 cm^3
• 极化性: 34.86942 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6