5-cyclopropyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 434233
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: o1c(nnc1NCCC1(CC(OCC1)(C)C)c1ccccc1)C1CC1
• Canonical SMILES: CC1(C)OCCC(C1)(CCNc1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-19(2)14-20(11-13-24-19,16-6-4-3-5-7-16)10-12-21-18-23-22-17(25-18)15-8-9-15/h3-7,15H,8-14H2,1-2H3,(H,21,23)
• InChIKey: GAWIQWAXIMOYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9339767
• LogD (pH = 7.4): 2.9339705
• Log P: 2.9339793
• 摩尔折射率: 100.0892 cm^3
• 极化性: 37.34598 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: 2.91
• LOG S: -5.59
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6