N-methyl-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: 630180
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C22H33N5O3/c1-17-15-18(25-30-17)21-24-23-19(29-21)9-10-20(28)26(2)16-22(11-5-3-6-12-22)27-13-7-4-8-14-27/h15H,3-14,16H2,1-2H3
• InChIKey: UZYZHVBRDLXFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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: N-methyl-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: N-methyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3281052
• LogD (pH = 7.4): -0.2626999
• Log P: 2.1097996
• 摩尔折射率: 126.3194 cm^3
• 极化性: 44.253735 Å^3
• 极化表面积: 88.5 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: 0
• Log P: 2.03
• LOG S: -4.43
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 7