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

• ChemBase编号: 829836
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1nc(no1)C(C)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-11(2)16-18-15(22-19-16)10-20(3)9-14-17-12-7-5-6-8-13(12)21(14)4/h5-8,11H,9-10H2,1-4H3
• InChIKey: MJOUEHRNAQERAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8268685
• LogD (pH = 7.4): 3.0404239
• Log P: 3.0439324
• 摩尔折射率: 86.1164 cm^3
• 极化性: 33.598995 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.73
• LOG S: -1.85
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5