N-methyl-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 368291
• 分子式: C15H16N6OS2
• 平均质量: 360.45714
• 单一同位素质量: 360.08270116
• SMILES: c1(n(nnn1)C)SCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CSc1nnnn1C
• InChI: InChI=1S/C15H16N6OS2/c1-20(13(22)10-24-15-17-18-19-21(15)2)8-12-9-23-14(16-12)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3
• InChIKey: YHHGBARRCJHRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.709436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.961638
• LogD (pH = 7.4): 1.9617444
• Log P: 1.9617459
• 摩尔折射率: 118.015 cm^3
• 极化性: 36.482418 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6