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

• ChemBase编号: 650352
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(no1)C)C(N(Cc1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: Cc1noc(n1)C(N(Cc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C14H17N5O/c1-9(14-15-10(2)18-20-14)19(3)8-13-16-11-6-4-5-7-12(11)17-13/h4-7,9H,8H2,1-3H3,(H,16,17)
• InChIKey: RAPAIEXXFARFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.480141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8438067
• LogD (pH = 7.4): 2.1417413
• Log P: 2.14721
• 摩尔折射率: 76.5122 cm^3
• 极化性: 29.994947 Å^3

Provided by Chembridge

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.85