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

• ChemBase编号: 619489
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C17H19N3O4/c1-10-7-18-16(21)2-3-20(10)8-12-4-11-5-14-15(24-9-23-14)6-13(11)19-17(12)22/h4-6,10H,2-3,7-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: KRBROYCDQIFPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-({6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-1,4-diazepan-5-one
• 别名: 7-[(2-methyl-5-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: 13.398024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.079798
• LogD (pH = 7.4): -0.31219023
• Log P: 0.42068127
• 摩尔折射率: 88.8574 cm^3
• 极化性: 33.550816 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: 0.93
• LOG S: -2.4
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 2