6-ethoxy-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 409085
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(=O)NCC1C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H23N3O3/c1-3-24-15-4-5-16-13(9-15)8-14(18(23)20-16)11-21-7-6-17(22)19-10-12(21)2/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: BKQFVSDZRSFRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.7477665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5737504
• LogD (pH = 7.4): 0.19877332
• Log P: 0.9965845
• 摩尔折射率: 94.3023 cm^3
• 极化性: 35.41144 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.52
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4