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

• ChemBase编号: 753908
• 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)c1c(NCC(=O)O)cccc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C18H21N3O4/c1-11-8-12(2)21-18(25-3)14(11)9-20-17(24)13-6-4-5-7-15(13)19-10-16(22)23/h4-8,19H,9-10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: ZIBSCTMYEIOJHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5293067
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.33752534
• LogD (pH = 7.4): -1.0976728
• Log P: 1.2416719
• 摩尔折射率: 95.1766 cm^3
• 极化性: 35.11961 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: 2.81
• LOG S: -4.1
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7