N-methyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 390711
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N(Cc2cc(SC)ccc2)C)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cc1ccc(cc1)n1nnnc1C)C
• InChI: InChI=1S/C19H21N5OS/c1-14-20-21-22-24(14)17-9-7-15(8-10-17)12-19(25)23(2)13-16-5-4-6-18(11-16)26-3/h4-11H,12-13H2,1-3H3
• InChIKey: JETKYLHIWUKAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7645826
• LogD (pH = 7.4): 2.7645829
• Log P: 2.7645829
• 摩尔折射率: 107.7283 cm^3
• 极化性: 40.46591 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6