N,N-diethyl-3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 634720
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC)CC)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1)CC
• InChI: InChI=1S/C17H19N5OS/c1-4-21(5-2)17(23)14-8-13(16-7-6-12(3)24-16)9-15(10-14)22-11-18-19-20-22/h6-11H,4-5H2,1-3H3
• InChIKey: XEUFFGJYQXZLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0925126
• LogD (pH = 7.4): 3.0925126
• Log P: 3.0925126
• 摩尔折射率: 98.4443 cm^3
• 极化性: 37.2166 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3