7-methoxy-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 352600
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C17H22N2O3/c1-21-11-12-5-6-19(9-12)10-14-7-13-3-4-15(22-2)8-16(13)18-17(14)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: ZDMUAOPSCLEKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9393315
• LogD (pH = 7.4): -0.36565298
• Log P: 1.2817719
• 摩尔折射率: 88.1947 cm^3
• 极化性: 33.048218 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.01
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5