N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 389868
• 分子式: C24H26N6O3S
• 平均质量: 478.56664
• 单一同位素质量: 478.17870972
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cc3c(nsn3)cc1)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C)C1CCC1
• InChI: InChI=1S/C24H26N6O3S/c1-29(12-14-7-8-18-19(9-14)28-34-27-18)24(32)17-10-16(25-21(31)13-33-3)11-20-22(17)30(2)23(26-20)15-5-4-6-15/h7-11,15H,4-6,12-13H2,1-3H3,(H,25,31)
• InChIKey: PVUUJYPMEOPPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclobutyl-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclobutyl-6-(2-methoxyacetamido)-N,3-dimethyl-1,3-benzodiazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-cyclobutyl-5-[(methoxyacetyl)amino]-N,1-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9252179
• LogD (pH = 7.4): 3.0582707
• Log P: 3.0602932
• 摩尔折射率: 131.5893 cm^3
• 极化性: 50.955563 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.63
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6