2-[(3-{[2-(pyridin-3-ylformamido)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 555593
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H18N4O4/c22-15(23)11-21-14-5-1-3-12(9-14)16(24)19-7-8-20-17(25)13-4-2-6-18-10-13/h1-6,9-10,21H,7-8,11H2,(H,19,24)(H,20,25)(H,22,23)
• InChIKey: KJRBQGMVDJCEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(pyridin-3-ylformamido)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(pyridin-3-ylformamido)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: ({3-[({2-[(pyridin-3-ylcarbonyl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3005066
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0462139
• LogD (pH = 7.4): -3.5746708
• Log P: -1.2246579
• 摩尔折射率: 92.2187 cm^3
• 极化性: 33.786457 Å^3
• 极化表面积: 120.42 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: 4
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 8