3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 389083
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H22N2O3/c1-22-14-16(20(24)15-8-4-5-9-17(15)22)21(25)23-12-6-2-3-10-18(23)19-11-7-13-26-19/h4-5,7-9,11,13-14,18H,2-3,6,10,12H2,1H3
• InChIKey: BWXMUTXFAVINFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2-(furan-2-yl)azepane-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[2-(2-furyl)azepan-1-yl]carbonyl}-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1529322
• LogD (pH = 7.4): 3.1529365
• Log P: 3.1529367
• 摩尔折射率: 100.3601 cm^3
• 极化性: 37.737934 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 2