N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 562994
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: o1c(nnc1CC)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C15H19N3O2/c1-4-13-17-18-14(19-13)16-9-10-5-6-12-11(7-10)8-15(2,3)20-12/h5-7H,4,8-9H2,1-3H3,(H,16,18)
• InChIKey: CJIQTZCHCSAYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.808533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2391517
• LogD (pH = 7.4): 2.2389953
• Log P: 2.2391562
• 摩尔折射率: 79.1607 cm^3
• 极化性: 28.857426 Å^3
• 极化表面积: 60.18 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.77
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 4