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

• ChemBase编号: 617125
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c2c([nH]c1CNc1oc(nn1)CC)ccc(c2C)C
• Canonical SMILES: CCc1nnc(o1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C14H17N5O/c1-4-12-18-19-14(20-12)15-7-11-16-10-6-5-8(2)9(3)13(10)17-11/h5-6H,4,7H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: MIYCVKMTYNFXRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1544895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5970836
• LogD (pH = 7.4): 2.018045
• Log P: 2.0460548
• 摩尔折射率: 78.6508 cm^3
• 极化性: 29.45194 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 2.43
• LOG S: -2.85
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4