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

• ChemBase编号: 560285
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(noc1CCC(=O)N(CCc1c(ncs1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-15(25-12-19-13)10-11-22(2)17(23)9-8-16-20-18(21-24-16)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: WERNHKHMYVIJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7598805
• LogD (pH = 7.4): 2.7602491
• Log P: 2.760254
• 摩尔折射率: 108.0968 cm^3
• 极化性: 37.114265 Å^3
• 极化表面积: 72.12 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: 2.5
• LOG S: -3.93
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7