5-cyclopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 738286
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: o1c(nnc1NCCc1c2c([nH]c1)ccc(c2)OC)C1CC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNc1nnc(o1)C1CC1)c[nH]2
• InChI: InChI=1S/C16H18N4O2/c1-21-12-4-5-14-13(8-12)11(9-18-14)6-7-17-16-20-19-15(22-16)10-2-3-10/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,17,20)
• InChIKey: YRTFWMQACFGWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.904404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9687973
• LogD (pH = 7.4): 1.9687867
• Log P: 1.9687997
• 摩尔折射率: 85.4079 cm^3
• 极化性: 32.206184 Å^3
• 极化表面积: 75.97 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: 2
• Log P: 1.6
• LOG S: -3.82
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 6