2-[(3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 475655
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H16N4O3/c19-13(20)8-17-11-3-1-2-10(6-11)14(21)16-5-4-12-7-15-9-18-12/h1-3,6-7,9,17H,4-5,8H2,(H,15,18)(H,16,21)(H,19,20)
• InChIKey: UORIWFQIXYMHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.3218694
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4345874
• LogD (pH = 7.4): -2.2378392
• Log P: -1.4612633
• 摩尔折射率: 78.0561 cm^3
• 极化性: 28.645636 Å^3
• 极化表面积: 107.11 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: 4
• Log P: -0.13
• LOG S: -2.5
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7