N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 344305
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2sc(cc2)C)CCOC)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-7-8-13(25-12)11-22(9-10-24-2)17(23)15-6-4-3-5-14(15)16-18-20-21-19-16/h3-8H,9-11H2,1-2H3,(H,18,19,20,21)
• InChIKey: SCGDTJONHCKULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.133098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5985065
• LogD (pH = 7.4): 1.1855627
• Log P: 2.788038
• 摩尔折射率: 109.8943 cm^3
• 极化性: 36.595787 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7