3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 352109
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H23N3O3/c1-12-19(13(2)26-22-12)18-5-4-8-23(18)11-15-9-14-6-7-16(25-3)10-17(14)21-20(15)24/h6-7,9-10,18H,4-5,8,11H2,1-3H3,(H,21,24)
• InChIKey: YRAQRIPXLNZNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5390294
• LogD (pH = 7.4): 1.2342021
• Log P: 2.1485114
• 摩尔折射率: 102.608 cm^3
• 极化性: 37.77767 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4