N-[2-(azepan-1-yl)ethyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 388836
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(CCN1CCCCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)Cn1ccc(=O)c2c1cccc2)CCN1CCCCCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-18(2)25(16-15-23-12-7-3-4-8-13-23)22(27)17-24-14-11-21(26)19-9-5-6-10-20(19)24/h5-6,9-11,14,18H,3-4,7-8,12-13,15-17H2,1-2H3
• InChIKey: JANKCJZCMPKFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-(2-azepan-1-ylethyl)-N-isopropyl-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.67627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24704905
• LogD (pH = 7.4): 2.0169246
• Log P: 2.9912174
• 摩尔折射率: 110.8832 cm^3
• 极化性: 42.018227 Å^3
• 极化表面积: 43.86 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: 3.01
• LOG S: -4.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6