ethyl N-(4-cyclopentyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)carbamate

• ChemBase编号: 581200
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)C1CCCC1
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2C1CCCC1
• InChI: InChI=1S/C17H22N2O3/c1-2-22-17(21)18-12-7-8-13-14(11-5-3-4-6-11)10-16(20)19-15(13)9-12/h7-9,11,14H,2-6,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: ARELVUXKSWHGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(4-cyclopentyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)carbamate
• IUPAC传统名: ethyl N-(4-cyclopentyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl)carbamate
• 别名: ethyl (4-cyclopentyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)carbamate

理论计算性质

JChem

• Acid pKa: 12.828987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1744466
• LogD (pH = 7.4): 3.1744452
• Log P: 3.1744466
• 摩尔折射率: 86.5191 cm^3
• 极化性: 32.217674 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.21
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4