3-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase编号: 673473
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N(C(=O)c1cc(C(=O)O)cc(c1)OC)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C19H20N2O4/c1-11-4-3-5-16(20-11)17(12-6-7-12)21-18(22)13-8-14(19(23)24)10-15(9-13)25-2/h3-5,8-10,12,17H,6-7H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RDPACIZFCKPOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC传统名: 3-{[cyclopropyl(6-methylpyridin-2-yl)methyl]carbamoyl}-5-methoxybenzoic acid
• 别名: 3-({[cyclopropyl(6-methylpyridin-2-yl)methyl]amino}carbonyl)-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6137447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37641513
• LogD (pH = 7.4): -1.0530322
• Log P: 0.9923246
• 摩尔折射率: 91.9648 cm^3
• 极化性: 35.123486 Å^3
• 极化表面积: 88.52 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: 2.43
• LOG S: -2.46
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6