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

• ChemBase编号: 416856
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCN(CC)CC)C)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCN(CCN(C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1)C)CC
• InChI: InChI=1S/C20H26N6OS/c1-5-25(6-2)10-9-24(4)20(27)17-11-16(19-8-7-15(3)28-19)12-18(13-17)26-14-21-22-23-26/h7-8,11-14H,5-6,9-10H2,1-4H3
• InChIKey: NIXLGFORQBWDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09627788
• LogD (pH = 7.4): 1.4909793
• Log P: 3.1111572
• 摩尔折射率: 116.4634 cm^3
• 极化性: 44.26992 Å^3
• 极化表面积: 67.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.78
• 极化表面积: 67.15 Å^2