N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 392321
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-14(19-20-12-13-26-19)23(2)18(24)11-10-17-22-21-16(25-17)9-8-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: GSVQPTUILHVQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9700251
• LogD (pH = 7.4): 1.9701903
• Log P: 1.9701923
• 摩尔折射率: 101.3387 cm^3
• 极化性: 38.214233 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: 0.46
• LOG S: -3.79
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8