5-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 379344
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: o1c(nnc1CC)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CCc1nnc(o1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O/c1-2-15-18-19-16(21-15)17-11-13-6-5-7-14(10-13)12-20-8-3-4-9-20/h5-7,10H,2-4,8-9,11-12H2,1H3,(H,17,19)
• InChIKey: GFFVBINFIJUVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.8211355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3084258
• LogD (pH = 7.4): 0.13797632
• Log P: 1.873181
• 摩尔折射率: 86.4146 cm^3
• 极化性: 31.611206 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.2
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6