3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 540393
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H31N5O3/c1-16-14-17(25-29-16)20-24-23-19(28-20)9-8-18(27)22-15-21(10-4-2-5-11-21)26-12-6-3-7-13-26/h14H,2-13,15H2,1H3,(H,22,27)
• InChIKey: FCCWUFGQRYZFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(1-piperidinyl)cyclohexyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.204553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5257722
• LogD (pH = 7.4): -0.33479223
• Log P: 1.8861237
• 摩尔折射率: 121.4227 cm^3
• 极化性: 42.417458 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.02
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7