N-[(1-hydroxycyclohexyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 324166
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1nc(oc1CCC(=O)NCC1(O)CCCCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-19(23-17-22(27)15-7-2-8-16-22)13-14-21-25-24-20(28-21)12-6-5-11-18-9-3-1-4-10-18/h1,3-4,9-10,27H,2,5-8,11-17H2,(H,23,26)
• InChIKey: ZRMNGFWMLVKQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.320711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6433942
• LogD (pH = 7.4): 2.6433942
• Log P: 2.6433942
• 摩尔折射率: 109.1982 cm^3
• 极化性: 41.76307 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -5.69
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 10