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

• ChemBase编号: 454476
• 分子式: C18H17NO4
• 平均质量: 311.33188
• 单一同位素质量: 311.11575803
• SMILES: N(C(=O)c1ccc(C(=O)O)cc1)(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccc(cc1)C(=O)O)C1CC1
• InChI: InChI=1S/C18H17NO4/c20-16-3-1-2-12(10-16)11-19(15-8-9-15)17(21)13-4-6-14(7-5-13)18(22)23/h1-7,10,15,20H,8-9,11H2,(H,22,23)
• InChIKey: IFNCCDOKPJKGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.738624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0537457
• LogD (pH = 7.4): -0.47836092
• Log P: 2.8152936
• 摩尔折射率: 85.9907 cm^3
• 极化性: 32.331726 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.56
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5