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

• ChemBase编号: 469514
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCC3c3onc(c3)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H23N3O4/c1-12-7-17(27-22-12)16-5-4-6-23(16)11-14-8-13-9-18(25-2)19(26-3)10-15(13)21-20(14)24/h7-10,16H,4-6,11H2,1-3H3,(H,21,24)
• InChIKey: OJOSPCDXZZQEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5856016
• LogD (pH = 7.4): 1.1497556
• Log P: 1.71128
• 摩尔折射率: 103.799 cm^3
• 极化性: 38.54999 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.79
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 5