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

• ChemBase编号: 735848
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2cscc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C15H15N5OS/c1-19(9-11-7-8-22-10-11)15(21)13-5-3-12(4-6-13)14-16-18-20(2)17-14/h3-8,10H,9H2,1-2H3
• InChIKey: CMBNUPADIADRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.900391
• LogD (pH = 7.4): 2.900391
• Log P: 2.900391
• 摩尔折射率: 109.2264 cm^3
• 极化性: 32.1962 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4