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

• ChemBase编号: 389114
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)NC1CCCCCCC1)OC
• InChI: InChI=1S/C22H31N3O4/c1-27-18-10-11-19(28-2)16(14-18)15-22-25-24-21(29-22)13-12-20(26)23-17-8-6-4-3-5-7-9-17/h10-11,14,17H,3-9,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: ATGOAJASXAGYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.857456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6498163
• LogD (pH = 7.4): 2.6498163
• Log P: 2.6498163
• 摩尔折射率: 111.3417 cm^3
• 极化性: 42.582924 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: 2.31
• LOG S: -5.08
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6