N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide

• ChemBase编号: 824296
• 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(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-15-13-19(23)17-9-3-4-10-18(17)22(15)14-20(24)21(2)11-5-7-16-8-6-12-25-16/h3-4,9-10,13,16H,5-8,11-12,14H2,1-2H3
• InChIKey: QEJIRHUDEKELPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-[3-(oxolan-2-yl)propyl]acetamide
• 别名: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.983076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1022382
• LogD (pH = 7.4): 2.1022394
• Log P: 2.1022394
• 摩尔折射率: 100.5375 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6