5,6,7-trimethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 459066
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(=O)NCCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCCNC(=O)C1)c(=O)[nH]2
• InChI: InChI=1S/C18H23N3O5/c1-24-14-8-13-12(16(25-2)17(14)26-3)7-11(18(23)20-13)9-21-6-4-5-19-15(22)10-21/h7-8H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: LGAXYTUGGSNSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7-trimethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 5,6,7-trimethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]-1H-quinolin-2-one
• 别名: 5,6,7-trimethoxy-3-[(3-oxo-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.088234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2065475
• LogD (pH = 7.4): -0.30925316
• Log P: -0.26919404
• 摩尔折射率: 98.2273 cm^3
• 极化性: 36.815956 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5