N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 575454
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(c(nns1)C)CN(C(=O)C(Sc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C15H19N3OS2/c1-10-5-7-13(8-6-10)20-12(3)15(19)18(4)9-14-11(2)16-17-21-14/h5-8,12H,9H2,1-4H3
• InChIKey: KCEMMZHVGDGBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: N-methyl-2-[(4-methylphenyl)thio]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0677269
• LogD (pH = 7.4): 3.0677278
• Log P: 3.0677278
• 摩尔折射率: 89.486 cm^3
• 极化性: 33.841434 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.21
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5