6-ethoxy-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 719040
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-2-26-17-8-9-18-15(13-17)12-16(21(25)23-18)14-24-11-5-7-20(24)19-6-3-4-10-22-19/h3-4,6,8-10,12-13,20H,2,5,7,11,14H2,1H3,(H,23,25)
• InChIKey: CIJKQYQJIDVMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85751265
• LogD (pH = 7.4): 2.4847717
• Log P: 2.8258312
• 摩尔折射率: 103.5694 cm^3
• 极化性: 39.21002 Å^3
• 极化表面积: 54.46 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: 2.74
• LOG S: -2.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5