3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide

• ChemBase编号: 459586
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C12(C(C1)CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)CCCCC2
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCC1CC21CCCCC2
• InChI: InChI=1S/C23H31N3O3/c1-28-19-8-5-17(6-9-19)7-11-21-25-26-22(29-21)12-10-20(27)24-16-18-15-23(18)13-3-2-4-14-23/h5-6,8-9,18H,2-4,7,10-16H2,1H3,(H,24,27)
• InChIKey: KNPUZDIAECTQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.801272
• LogD (pH = 7.4): 2.801272
• Log P: 2.801272
• 摩尔折射率: 112.2298 cm^3
• 极化性: 42.93137 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.255656
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.19
• LOG S: -5.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5