N-({2-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 573201
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(oc(nn1)CC)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1ccccc1CN(C)C)C
• InChI: InChI=1S/C15H22N4O/c1-5-14-16-17-15(20-14)19(4)11-13-9-7-6-8-12(13)10-18(2)3/h6-9H,5,10-11H2,1-4H3
• InChIKey: IIUCTRSBUXMZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-N-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-5-ethyl-N-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8906136
• LogD (pH = 7.4): 0.7607198
• Log P: 2.23645
• 摩尔折射率: 83.1084 cm^3
• 极化性: 30.497534 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6