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

• ChemBase编号: 751911
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C13H15N5O/c1-9-16-17-13(19-9)8-18(2)7-12-14-10-5-3-4-6-11(10)15-12/h3-6H,7-8H2,1-2H3,(H,14,15)
• InChIKey: DVDWPMNIMCBSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06363647
• LogD (pH = 7.4): 0.17218658
• Log P: 0.17621124
• 摩尔折射率: 72.1441 cm^3
• 极化性: 28.153427 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.46
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4