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

• ChemBase编号: 509630
• 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)NCc1nc(cs1)C
• Canonical SMILES: O=C(NCc1scc(n1)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2S/c1-11-10-28-17(23-11)9-22-14(26)5-6-15-24-25-16(27-15)8-12-3-2-4-13(7-12)18(19,20)21/h2-4,7,10H,5-6,8-9H2,1H3,(H,22,26)
• InChIKey: HCFZBMKFTRTZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7422538
• LogD (pH = 7.4): 1.7423986
• Log P: 1.7424021
• 摩尔折射率: 97.9123 cm^3
• 极化性: 35.77492 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.14
• LOG S: -5.95
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7