[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 836095
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(ncc(s1)CN(Cc1nnc(o1)CC)C(C)C)c1c(C)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H24N4OS/c1-5-17-21-22-18(24-17)12-23(13(2)3)11-15-10-20-19(25-15)16-9-7-6-8-14(16)4/h6-10,13H,5,11-12H2,1-4H3
• InChIKey: PYRRCYBOURDSRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5174012
• LogD (pH = 7.4): 3.5604012
• Log P: 3.6201293
• 摩尔折射率: 112.8362 cm^3
• 极化性: 39.178238 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.97
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7