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

• ChemBase编号: 712050
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: n1(nnnc1)c1cc(c2scc(c2)C)cc(C(=O)NCc2cc(c(c(c2)OC)OC)OC)c1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNC(=O)c1cc(cc(c1)c1scc(c1)C)n1cnnn1
• InChI: InChI=1S/C23H23N5O4S/c1-14-5-21(33-12-14)16-8-17(10-18(9-16)28-13-25-26-27-28)23(29)24-11-15-6-19(30-2)22(32-4)20(7-15)31-3/h5-10,12-13H,11H2,1-4H3,(H,24,29)
• InChIKey: JWVJLIAQALVBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2742405
• LogD (pH = 7.4): 3.2742407
• Log P: 3.2742407
• 摩尔折射率: 128.0375 cm^3
• 极化性: 48.850037 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.57
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5