ethyl 4-[(6-methoxyquinolin-8-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 663405
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc(OC)cc2c1nccc2
• InChI: InChI=1S/C18H22N4O4/c1-3-26-18(24)22-9-7-21(8-10-22)17(23)20-15-12-14(25-2)11-13-5-4-6-19-16(13)15/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,23)
• InChIKey: DFOFCRWYISUQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6-methoxyquinolin-8-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(6-methoxyquinolin-8-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(6-methoxyquinolin-8-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.552964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3704398
• LogD (pH = 7.4): 1.3747741
• Log P: 1.3748592
• 摩尔折射率: 96.4691 cm^3
• 极化性: 37.711018 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4