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

• ChemBase编号: 825379
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2cc3c(nsn3)cc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1nnnc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H15N7OS/c1-11-18-21-22-24(11)14-5-3-4-13(9-14)17(25)23(2)10-12-6-7-15-16(8-12)20-26-19-15/h3-9H,10H2,1-2H3
• InChIKey: ZRLRRZOZBZYFLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.299829
• LogD (pH = 7.4): 2.2998295
• Log P: 2.2998295
• 摩尔折射率: 101.4004 cm^3
• 极化性: 37.99824 Å^3
• 极化表面积: 89.69 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: 1.16
• LOG S: -2.85
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4