3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 666495
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-22-14-17(19(25)16-8-2-3-9-18(16)22)21(27)24-11-5-10-23(12-13-24)20(26)15-6-4-7-15/h2-3,8-9,14-15H,4-7,10-13H2,1H3
• InChIKey: VZOFYHBLAJYZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-1-methylquinolin-4-one
• 别名: 3-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3718488
• LogD (pH = 7.4): 1.3718535
• Log P: 1.3718535
• 摩尔折射率: 104.1303 cm^3
• 极化性: 39.137756 Å^3
• 极化表面积: 60.93 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: 0.78
• LOG S: -2.54
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2