6,7-dimethoxy-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 500848
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(c2nc(no2)C)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCC3c3onc(n3)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C19H22N4O4/c1-11-20-19(27-22-11)15-5-4-6-23(15)10-13-7-12-8-16(25-2)17(26-3)9-14(12)21-18(13)24/h7-9,15H,4-6,10H2,1-3H3,(H,21,24)
• InChIKey: DMWMGEBOBHXIOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5922043
• LogD (pH = 7.4): 1.8325945
• Log P: 1.9349805
• 摩尔折射率: 102.5306 cm^3
• 极化性: 37.70381 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5