4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 372770
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-4-5-15-13(10-12)14(11-16(21)18-15)17(22)19-6-3-7-20(9-8-19)25(2,23)24/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,21)
• InChIKey: CPUHRLXSJNEWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1H-quinolin-2-one
• 别名: 6-methyl-4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12892774
• LogD (pH = 7.4): -0.12892734
• Log P: -0.12892708
• 摩尔折射率: 96.7229 cm^3
• 极化性: 36.64679 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.37
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1