2-[(3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 607787
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cccc(c1)NCC(=O)O)C
• InChI: InChI=1S/C18H21N3O4/c1-11-7-12(2)21-18(25-3)15(11)9-20-17(24)13-5-4-6-14(8-13)19-10-16(22)23/h4-8,19H,9-10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: WUXFIXCIVZSZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.2880316
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18373117
• LogD (pH = 7.4): -1.6679534
• Log P: 0.33395484
• 摩尔折射率: 95.1766 cm^3
• 极化性: 35.11852 Å^3
• 极化表面积: 100.55 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: 3
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7