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

• ChemBase编号: 734841
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nnnc1)c1ccc(C(=O)N(Cc2ccc(SC)cc2)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)n1cnnn1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H21N5OS/c1-3-12-23(13-15-4-10-18(26-2)11-5-15)19(25)16-6-8-17(9-7-16)24-14-20-21-22-24/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: DQQZNWIWRLUDKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.63

JChem

• 摩尔折射率: 108.5088 cm^3
• 极化性: 40.330128 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.540683
• LogD (pH = 7.4): 3.5406833
• Log P: 3.5406833