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

• ChemBase编号: 348866
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2cc3c(nsn3)cc2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H15N7OS/c1-23(10-11-3-8-14-15(9-11)21-26-20-14)17(25)13-6-4-12(5-7-13)16-18-22-24(2)19-16/h3-9H,10H2,1-2H3
• InChIKey: YCLPUPPLYRRCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2949693
• LogD (pH = 7.4): 3.2949693
• Log P: 3.2949696
• 摩尔折射率: 122.603 cm^3
• 极化性: 37.99879 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: 1.59
• LOG S: -3.22
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4