ethyl 4-{[(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 703435
• 分子式: C17H23N5O5
• 平均质量: 377.39502
• 单一同位素质量: 377.16991886
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)NC1CCN(C(=O)OCC)CC1)c(c2)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C17H23N5O5/c1-3-27-17(25)22-6-4-10(5-7-22)18-15(23)21-13-8-11-12(9-14(13)26-2)20-16(24)19-11/h8-10H,3-7H2,1-2H3,(H2,18,21,23)(H2,19,20,24)
• InChIKey: AYFNTMWLNMYTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.8189
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.34537834
• LogD (pH = 7.4): 0.3453628
• Log P: 0.34537855
• 摩尔折射率: 100.9889 cm^3
• 极化性: 36.50398 Å^3
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.28
• LOG S: -3.04
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 5