N-ethyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 855265
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)CC1CCOCC1
• InChI: InChI=1S/C20H26N2O3/c1-3-21(13-16-8-10-25-11-9-16)20(24)14-22-15(2)12-19(23)17-6-4-5-7-18(17)22/h4-7,12,16H,3,8-11,13-14H2,1-2H3
• InChIKey: KOUISSUTAJOWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-(oxan-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.97907
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8849214
• LogD (pH = 7.4): 1.8849226
• Log P: 1.8849227
• 摩尔折射率: 100.8149 cm^3
• 极化性: 37.498978 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5