N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(thian-4-yl)propanamide

• ChemBase编号: 467058
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(noc1CCC(=O)N(C1CCSCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1onc(n1)c1ccccc1)C1CCSCC1
• InChI: InChI=1S/C17H21N3O2S/c1-20(14-9-11-23-12-10-14)16(21)8-7-15-18-17(19-22-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: BRAFXSRJQZUWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(thian-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(thian-4-yl)propanamide
• 别名: N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-thiopyran-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.64173
• LogD (pH = 7.4): 2.6417303
• Log P: 2.6417303
• 摩尔折射率: 103.4879 cm^3
• 极化性: 35.829144 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5