ethyl 2-({3-[(1H-imidazol-2-ylmethyl)carbamoyl]phenyl}amino)acetate

• ChemBase编号: 847785
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(NCC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C15H18N4O3/c1-2-22-14(20)10-18-12-5-3-4-11(8-12)15(21)19-9-13-16-6-7-17-13/h3-8,18H,2,9-10H2,1H3,(H,16,17)(H,19,21)
• InChIKey: XJXBUNLSIFQMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6114645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45312318
• LogD (pH = 7.4): 0.1551719
• Log P: 0.18019517
• 摩尔折射率: 82.7236 cm^3
• 极化性: 30.720552 Å^3
• 极化表面积: 96.11 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: 0.78
• LOG S: -2.08
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8