3-[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]benzoic acid

• ChemBase编号: 755476
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C17H18N2O4/c1-23-10-9-19(12-13-5-7-18-8-6-13)16(20)14-3-2-4-15(11-14)17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)
• InChIKey: HAUMSXSEVMADSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]benzoic acid
• 别名: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.851616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.088650085
• LogD (pH = 7.4): -1.6821697
• Log P: 0.43064535
• 摩尔折射率: 85.6852 cm^3
• 极化性: 32.26194 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 0.69
• LOG S: -0.78
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7