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

• ChemBase编号: 537085
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1CCCCC1)OC
• InChI: InChI=1S/C20H27N3O4/c1-25-16-8-9-17(26-2)14(12-16)13-20-23-22-19(27-20)11-10-18(24)21-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: WTWKHLRRNOCZFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7606789
• LogD (pH = 7.4): 1.760679
• Log P: 1.760679
• 摩尔折射率: 102.1397 cm^3
• 极化性: 38.911854 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.4
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6