2-({3-[benzyl(2-hydroxyethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 566375
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(N(Cc1ccccc1)CCO)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-10-9-20(13-14-5-2-1-3-6-14)18(24)15-7-4-8-16(11-15)19-12-17(22)23/h1-8,11,19,21H,9-10,12-13H2,(H,22,23)
• InChIKey: UKIFKCUCMDWWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3775918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.45858952
• LogD (pH = 7.4): -1.9840026
• Log P: 0.57242674
• 摩尔折射率: 92.1131 cm^3
• 极化性: 34.247765 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8