[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 751380
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)c(cc2)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-13-9-10-16-19(14(13)2)22-17(21-16)11-25(3)12-18-23-24-20(26-18)15-7-5-4-6-8-15/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: GLBDPSVPDQCAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.074275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.44129
• LogD (pH = 7.4): 3.085564
• Log P: 3.1047595
• 摩尔折射率: 112.8874 cm^3
• 极化性: 40.228554 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.87
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5