N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 406723
• 分子式: C18H17F3N4O2S
• 平均质量: 410.4133896
• 单一同位素质量: 410.10243146
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2S/c1-25(11-16-22-7-8-28-16)17(26)6-5-14-23-24-15(27-14)10-12-3-2-4-13(9-12)18(19,20)21/h2-4,7-9H,5-6,10-11H2,1H3
• InChIKey: TZLNJCMEPJDBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-methyl-N-(1,3-thiazol-2-ylmethyl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8345141
• LogD (pH = 7.4): 1.8347055
• Log P: 1.834708
• 摩尔折射率: 98.2175 cm^3
• 极化性: 35.851112 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -4.92
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7