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

• ChemBase编号: 784678
• 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(c2nonc2C)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCC3c3nonc3C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C19H22N4O4/c1-11-18(22-27-21-11)15-5-4-6-23(15)10-13-7-12-8-16(25-2)17(26-3)9-14(12)20-19(13)24/h7-9,15H,4-6,10H2,1-3H3,(H,20,24)
• InChIKey: PGWIJYASUWAATC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2284361
• LogD (pH = 7.4): 1.1128658
• Log P: 1.2492399
• 摩尔折射率: 102.403 cm^3
• 极化性: 37.707874 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: 1.89
• LOG S: -3.52
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5