N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 495959
• 分子式: C23H35N5O3S
• 平均质量: 461.6207
• 单一同位素质量: 461.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCCC2=CCCCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCCC1=CCCCC1)C
• InChI: InChI=1S/C23H35N5O3S/c1-16(2)13-21-25-20-15-18(26-32(30,31)27(3)4)14-19(22(20)28(21)5)23(29)24-12-11-17-9-7-6-8-10-17/h9,14-16,26H,6-8,10-13H2,1-5H3,(H,24,29)
• InChIKey: BUEDXPREOBSDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4492655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1102927
• LogD (pH = 7.4): 2.5383995
• Log P: 2.5524404
• 摩尔折射率: 128.5818 cm^3
• 极化性: 50.800323 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.86
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6