5-cyclopropyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 731060
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: o1c(nnc1NCc1cc2c(cc1)CCCC2)C1CC1
• Canonical SMILES: C1CCc2c(C1)cc(cc2)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H19N3O/c1-2-4-14-9-11(5-6-12(14)3-1)10-17-16-19-18-15(20-16)13-7-8-13/h5-6,9,13H,1-4,7-8,10H2,(H,17,19)
• InChIKey: ZNTHXKQZYJGYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.6988125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1912982
• LogD (pH = 7.4): 3.1910946
• Log P: 3.191302
• 摩尔折射率: 80.5854 cm^3
• 极化性: 29.205288 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4