1-methyl-3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 499445
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H23N3O2/c1-14-11-17(21-25-14)19-9-5-6-10-23(19)13-16-12-15-7-3-4-8-18(15)22(2)20(16)24/h3-4,7-8,11-12,19H,5-6,9-10,13H2,1-2H3
• InChIKey: BJFAZSYANWXIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0072081
• LogD (pH = 7.4): 2.5014758
• Log P: 2.7171085
• 摩尔折射率: 98.8231 cm^3
• 极化性: 37.174706 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.11
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3