N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 572561
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)CCC(N(C(=O)CCc2nc(no2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)CC1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O4S/c1-20(14-9-11-25(22,23)12-10-14)16(21)8-7-15-18-17(19-24-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: AHISZNNTPOEMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7505513
• LogD (pH = 7.4): 0.75055146
• Log P: 0.75055146
• 摩尔折射率: 104.8648 cm^3
• 极化性: 36.9863 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5