(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 506450
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2c(ccs2)C)CCOC)cc1
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H21N5OS/c1-13-7-10-24-16(13)12-22(8-9-23-2)11-14-3-5-15(6-4-14)17-18-20-21-19-17/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,19,20,21)
• InChIKey: KZBFBHIYYMIPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][4-(2H-tetrazol-5-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 7.806977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1714314
• LogD (pH = 7.4): 2.8839166
• Log P: 3.0691175
• 摩尔折射率: 109.5501 cm^3
• 极化性: 37.081825 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.6
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8