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

• ChemBase编号: 529055
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C16H21N5O5/c1-3-26-16(24)21-6-4-20(5-7-21)15(23)19-12-8-10-11(9-13(12)25-2)18-14(22)17-10/h8-9H,3-7H2,1-2H3,(H,19,23)(H2,17,18,22)
• InChIKey: VDGHSMDTLJMXNS-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]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.722785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38936782
• LogD (pH = 7.4): 0.38934842
• Log P: 0.38936806
• 摩尔折射率: 96.4846 cm^3
• 极化性: 34.680573 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 4