1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 851385
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C2N(C(=O)CN3C(=O)CCc4c3cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-13-20(14(2)26-21-13)17-8-5-11-22(17)19(25)12-23-16-7-4-3-6-15(16)9-10-18(23)24/h3-4,6-7,17H,5,8-12H2,1-2H3
• InChIKey: BVTQUNWGUDLLGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.203003
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3845519
• LogD (pH = 7.4): 1.3845918
• Log P: 1.3845923
• 摩尔折射率: 98.009 cm^3
• 极化性: 36.966873 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: 2.26
• LOG S: -3.71
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3