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

• ChemBase编号: 638414
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-13-10-19(26-21-13)17-8-5-9-22(17)20(25)12-23-14(2)11-18(24)15-6-3-4-7-16(15)23/h3-4,6-7,10-11,17H,5,8-9,12H2,1-2H3
• InChIKey: VMEYZCQXYWGOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.965006
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7122769
• LogD (pH = 7.4): 1.7122822
• Log P: 1.7122822
• 摩尔折射率: 100.5076 cm^3
• 极化性: 36.79172 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: 1.86
• LOG S: -3.35
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3