N-cyclohexyl-N-methyl-3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 343450
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(NCC1NC(=O)CC1)c1cc(C(=O)N(C2CCCCC2)C)ccc1
• Canonical SMILES: O=C1CCC(N1)CNS(=O)(=O)c1cccc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C19H27N3O4S/c1-22(16-7-3-2-4-8-16)19(24)14-6-5-9-17(12-14)27(25,26)20-13-15-10-11-18(23)21-15/h5-6,9,12,15-16,20H,2-4,7-8,10-11,13H2,1H3,(H,21,23)
• InChIKey: BVARLPONSIGFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclohexyl-N-methyl-3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclohexyl-N-methyl-3-({[(5-oxopyrrolidin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.876522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2088321
• LogD (pH = 7.4): 1.2075665
• Log P: 1.2088485
• 摩尔折射率: 102.9577 cm^3
• 极化性: 40.33405 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.28
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5