3-(cyclobutylmethoxy)-5-[(pyridin-4-ylmethyl)carbamoyl]benzoic acid

• ChemBase编号: 703908
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OCC1CCC1)NCc1ccncc1
• Canonical SMILES: O=C(c1cc(OCC2CCC2)cc(c1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C19H20N2O4/c22-18(21-11-13-4-6-20-7-5-13)15-8-16(19(23)24)10-17(9-15)25-12-14-2-1-3-14/h4-10,14H,1-3,11-12H2,(H,21,22)(H,23,24)
• InChIKey: XAUPMQMBHQMEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethoxy)-5-[(pyridin-4-ylmethyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-(cyclobutylmethoxy)-5-[(pyridin-4-ylmethyl)carbamoyl]benzoic acid
• 别名: 3-(cyclobutylmethoxy)-5-{[(pyridin-4-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6281183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6929703
• LogD (pH = 7.4): -0.861371
• Log P: 1.2539719
• 摩尔折射率: 92.7512 cm^3
• 极化性: 35.19707 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.7
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7