4-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-1,4-diazepan-2-one

• ChemBase编号: 652683
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C16H17N3O4/c20-15-8-19(3-1-2-17-15)7-11-4-10-5-13-14(23-9-22-13)6-12(10)18-16(11)21/h4-6H,1-3,7-9H2,(H,17,20)(H,18,21)
• InChIKey: AZYXHOMJCHJKIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.297797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3788366
• LogD (pH = 7.4): -0.24869806
• Log P: -0.17294677
• 摩尔折射率: 84.6046 cm^3
• 极化性: 31.718136 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.03
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 2