N,2-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 816652
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H16N4OS2/c1-10-13(23-19-18-10)9-20(3)16(21)15-14(17-11(2)22-15)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
• InChIKey: PLEXLPKFTCODDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
• 别名: N,2-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7956169
• LogD (pH = 7.4): 2.795631
• Log P: 2.7956312
• 摩尔折射率: 92.4134 cm^3
• 极化性: 35.63691 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4