5-cyclopropyl-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 563529
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: o1c(nnc1NC(COc1c(cccc1C)C)C)C1CC1
• Canonical SMILES: CC(Nc1nnc(o1)C1CC1)COc1c(C)cccc1C
• InChI: InChI=1S/C16H21N3O2/c1-10-5-4-6-11(2)14(10)20-9-12(3)17-16-19-18-15(21-16)13-7-8-13/h4-6,12-13H,7-9H2,1-3H3,(H,17,19)
• InChIKey: YCGTZDODHOQPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.304165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1020353
• LogD (pH = 7.4): 3.101528
• Log P: 3.102042
• 摩尔折射率: 83.544 cm^3
• 极化性: 30.62709 Å^3
• 极化表面积: 60.18 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: 2.75
• LOG S: -4.51
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6