1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 826502
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(CC(=O)N2C(c3noc(c3)C)CCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-14-12-16(21-26-14)18-8-4-5-11-22(18)20(25)13-23-17-7-3-2-6-15(17)9-10-19(23)24/h2-3,6-7,12,18H,4-5,8-11,13H2,1H3
• InChIKey: LIVQJDWRFXWKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.187992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9314508
• LogD (pH = 7.4): 1.9314519
• Log P: 1.9314519
• 摩尔折射率: 97.5714 cm^3
• 极化性: 37.045593 Å^3
• 极化表面积: 66.65 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: 2.36
• LOG S: -3.79
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3