2-[(2-{[(2-ethoxypyridin-3-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 495701
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)NCc2c(nccc2)OCC)c(NCC(=O)O)cccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-2-24-17-12(6-5-9-18-17)10-20-16(23)13-7-3-4-8-14(13)19-11-15(21)22/h3-9,19H,2,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZNDKZXNWPWQVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6647248
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.028311295
• LogD (pH = 7.4): -1.4021634
• Log P: 1.6638596
• 摩尔折射率: 90.2925 cm^3
• 极化性: 33.43539 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 8