1-(thiomorpholin-4-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 480121
• 分子式: C17H18F3N3O2S
• 平均质量: 385.4039296
• 单一同位素质量: 385.10718249
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2S/c18-17(19,20)13-3-1-2-12(10-13)11-15-22-21-14(25-15)4-5-16(24)23-6-8-26-9-7-23/h1-3,10H,4-9,11H2
• InChIKey: SEICZUNEFKCENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiomorpholin-4-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(thiomorpholin-4-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7394342
• LogD (pH = 7.4): 1.7394344
• Log P: 1.7394344
• 摩尔折射率: 94.4296 cm^3
• 极化性: 34.41728 Å^3
• 极化表面积: 59.23 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: 1.04
• LOG S: -4.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5