1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 781077
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CCC(=O)N1C(c2noc(c2)C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-13-16(22-26-14)17-9-5-6-12-24(17)19(25)11-10-18-21-20(23-27-18)15-7-3-2-4-8-15/h2-4,7-8,13,17H,5-6,9-12H2,1H3
• InChIKey: SGGANHXIPRTSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-(5-methyl-3-isoxazolyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.306183
• LogD (pH = 7.4): 3.3061843
• Log P: 3.3061843
• 摩尔折射率: 111.6042 cm^3
• 极化性: 38.282673 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5