N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 477309
• 分子式: C14H12N4OS2
• 平均质量: 316.40128
• 单一同位素质量: 316.04525302
• SMILES: n1c(scc1CN(C(=O)c1nsnc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1nsnc1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C14H12N4OS2/c1-18(14(19)12-7-15-21-17-12)8-11-9-20-13(16-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
• InChIKey: GBLILRBIJNXLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5289404
• LogD (pH = 7.4): 2.5290468
• Log P: 2.5290482
• 摩尔折射率: 93.7344 cm^3
• 极化性: 31.482204 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: 3.02
• LOG S: -4.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4