ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

• ChemBase编号: 545435
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)NC(=O)OCC
• InChI: InChI=1S/C18H20N4O4/c1-3-26-18(24)21-12-4-5-13-14(7-17(23)22-15(13)6-12)11-8-19-16(10-25-2)20-9-11/h4-6,8-9,14H,3,7,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: JNJJNMUZRNISPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate
• IUPAC传统名: ethyl N-{4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}carbamate
• 别名: ethyl {4-[2-(methoxymethyl)pyrimidin-5-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

理论计算性质

JChem

• Acid pKa: 12.817221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.665647
• LogD (pH = 7.4): 1.6656468
• Log P: 1.6656485
• 摩尔折射率: 97.8068 cm^3
• 极化性: 35.957047 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 6