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

• ChemBase编号: 816468
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-11-18(25)15-7-3-4-8-16(15)24(13)12-19(26)23-10-6-5-9-17(23)20-21-14(2)22-27-20/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3
• InChIKey: SANAQVRFZPROMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.962418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3104024
• LogD (pH = 7.4): 2.3104036
• Log P: 2.3104036
• 摩尔折射率: 103.8402 cm^3
• 极化性: 37.7776 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3