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

• ChemBase编号: 778380
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c1-11-20-19(27-22-11)15-4-2-3-5-23(15)9-13-6-12-7-16-17(26-10-25-16)8-14(12)21-18(13)24/h6-8,15H,2-5,9-10H2,1H3,(H,21,24)
• InChIKey: RKCWVBHYHUEJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2294896
• LogD (pH = 7.4): 2.3589797
• Log P: 2.4344866
• 摩尔折射率: 99.9721 cm^3
• 极化性: 36.984577 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 3