2-[(3-{[2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 548892
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCc1ccncc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C16H17N3O3/c20-15(21)11-19-14-3-1-2-13(10-14)16(22)18-9-6-12-4-7-17-8-5-12/h1-5,7-8,10,19H,6,9,11H2,(H,18,22)(H,20,21)
• InChIKey: KGQWCZDGRKDUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(2-pyridin-4-ylethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3210974
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7511872
• LogD (pH = 7.4): -2.2791386
• Log P: -0.47269294
• 摩尔折射率: 83.5222 cm^3
• 极化性: 30.892502 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 0.77
• LOG S: -0.74
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 7