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

• ChemBase编号: 835868
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(C(c2nccs2)C)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C15H16N6OS/c1-10(14-16-8-9-23-14)20(2)15(22)12-6-4-11(5-7-12)13-17-19-21(3)18-13/h4-10H,1-3H3
• InChIKey: PTMFQCHMRGMSBU-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-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: N-methyl-4-(2-methyl-2H-tetrazol-5-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.437777
• LogD (pH = 7.4): 2.4379454
• Log P: 2.4379475
• 摩尔折射率: 111.1499 cm^3
• 极化性: 33.184235 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.2
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4