2-({2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 728787
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCC(=O)O)Cc1ccncc1
• InChI: InChI=1S/C17H19N3O3/c1-2-20(12-13-7-9-18-10-8-13)17(23)14-5-3-4-6-15(14)19-11-16(21)22/h3-10,19H,2,11-12H2,1H3,(H,21,22)
• InChIKey: WONVBHPWVPESEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[ethyl(pyridin-4-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8661048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26549366
• LogD (pH = 7.4): -1.3292195
• Log P: 0.78195983
• 摩尔折射率: 88.4125 cm^3
• 极化性: 32.72722 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.33
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7