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

• ChemBase编号: 436535
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)CCc1scnc1C
• InChI: InChI=1S/C16H18N6OS/c1-12-15(24-11-17-12)7-8-21(2)16(23)14-5-3-13(4-6-14)9-22-10-18-19-20-22/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: XQVRDJXUNPFOER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3105859
• LogD (pH = 7.4): 1.3109097
• Log P: 1.3109139
• 摩尔折射率: 106.081 cm^3
• 极化性: 34.283085 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6