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

• ChemBase编号: 652335
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2nc(sc2)C)C)cc1
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C15H16N6OS/c1-11-17-14(9-23-11)8-20(2)15(22)13-5-3-12(4-6-13)7-21-10-16-18-19-21/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: ZQDDCENNANZUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9619976
• LogD (pH = 7.4): 0.9629674
• Log P: 0.9629798
• 摩尔折射率: 100.7585 cm^3
• 极化性: 32.452587 Å^3
• 极化表面积: 76.8 Å^2