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

• ChemBase编号: 772217
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(Cc2cc3c(nsn3)cc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H15N7OS/c1-23(9-13-4-7-15-16(8-13)20-26-19-15)17(25)14-5-2-12(3-6-14)10-24-11-18-21-22-24/h2-8,11H,9-10H2,1H3
• InChIKey: LLSLGELYQQCISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.243279
• LogD (pH = 7.4): 2.2432795
• Log P: 2.2432795
• 摩尔折射率: 112.114 cm^3
• 极化性: 37.3358 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5