3-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase编号: 707487
• 分子式: C22H21N5O4S
• 平均质量: 451.49824
• 单一同位素质量: 451.13142518
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCc2sccc2)c1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCc1cccs1
• InChI: InChI=1S/C22H21N5O4S/c1-29-19-7-6-18(20(30-2)21(19)31-3)14-9-15(11-16(10-14)27-13-24-25-26-27)22(28)23-12-17-5-4-8-32-17/h4-11,13H,12H2,1-3H3,(H,23,28)
• InChIKey: JIQJMHFTBALPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)-5-(2,3,4-trimethoxyphenyl)benzamide
• 别名: 2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.960353
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8965523
• LogD (pH = 7.4): 2.8965526
• Log P: 2.8965526
• 摩尔折射率: 122.9963 cm^3
• 极化性: 47.09051 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: 2.97
• LOG S: -6.03
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5