N-(cyclohex-1-en-1-ylmethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 657819
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S(=O)(=O)(N(C1CN(CC1)C)C)c1cc(C(=O)NCC2=CCCCC2)ccc1
• Canonical SMILES: CN1CCC(C1)N(S(=O)(=O)c1cccc(c1)C(=O)NCC1=CCCCC1)C
• InChI: InChI=1S/C20H29N3O3S/c1-22-12-11-18(15-22)23(2)27(25,26)19-10-6-9-17(13-19)20(24)21-14-16-7-4-3-5-8-16/h6-7,9-10,13,18H,3-5,8,11-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: NCEUDUNRGRLYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-{[methyl(1-methylpyrrolidin-3-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.014098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02708242
• LogD (pH = 7.4): 1.5603293
• Log P: 1.854449
• 摩尔折射率: 109.0881 cm^3
• 极化性: 42.20468 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.9
• LOG S: -4.53
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5