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

• ChemBase编号: 506542
• 分子式: C22H17N5OS2
• 平均质量: 431.53328
• 单一同位素质量: 431.08745219
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2sccc2)C)cc(c2sc3c(c2)cccc3)c1
• Canonical SMILES: CN(C(=O)c1cc(cc(c1)n1cnnn1)c1cc2c(s1)cccc2)Cc1cccs1
• InChI: InChI=1S/C22H17N5OS2/c1-26(13-19-6-4-8-29-19)22(28)17-9-16(10-18(11-17)27-14-23-24-25-27)21-12-15-5-2-3-7-20(15)30-21/h2-12,14H,13H2,1H3
• InChIKey: YFVQPSVJZIPKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-2-yl)-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 3-(1-benzothiophen-2-yl)-N-methyl-5-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: 3-(1-benzothien-2-yl)-N-methyl-5-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4659734
• LogD (pH = 7.4): 4.4659734
• Log P: 4.4659734
• 摩尔折射率: 121.6276 cm^3
• 极化性: 47.538696 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: 4.73
• LOG S: -6.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5