6-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 729174
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)N2CCN(CCC2)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C17H23N3O3/c1-19-6-3-7-20(9-8-19)17(22)14-11-16(21)18-15-5-4-12(23-2)10-13(14)15/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,18,21)
• InChIKey: WVGIAANOZCYIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.266773
• LogD (pH = 7.4): -0.5124218
• Log P: 0.12918094
• 摩尔折射率: 89.4201 cm^3
• 极化性: 33.743526 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2