5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 507426
• 分子式: C23H32N6O4S
• 平均质量: 488.60298
• 单一同位素质量: 488.22057453
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCC(Oc2cnccc2)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCC(Oc1cccnc1)C)C
• InChI: InChI=1S/C23H32N6O4S/c1-15(2)10-21-26-20-12-17(27-34(31,32)28(4)5)11-19(22(20)29(21)6)23(30)25-13-16(3)33-18-8-7-9-24-14-18/h7-9,11-12,14-16,27H,10,13H2,1-6H3,(H,25,30)
• InChIKey: NMJRGITWZNLVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-N-[2-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.449042
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.81111693
• LogD (pH = 7.4): 1.305131
• Log P: 1.3200738
• 摩尔折射率: 130.1229 cm^3
• 极化性: 51.950573 Å^3
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.09
• LOG S: -5.96
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 7