3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 750389
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NC(C1=CCCCC1)C)c1cc(C(=O)NCCN(C)C)ccc1
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)S(=O)(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-15(16-8-5-4-6-9-16)21-26(24,25)18-11-7-10-17(14-18)19(23)20-12-13-22(2)3/h7-8,10-11,14-15,21H,4-6,9,12-13H2,1-3H3,(H,20,23)
• InChIKey: BXKINUOHSQCAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-{[1-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-{[(1-cyclohex-1-en-1-ylethyl)amino]sulfonyl}-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.880126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7879901
• LogD (pH = 7.4): 0.9594822
• Log P: 1.9294392
• 摩尔折射率: 106.0436 cm^3
• 极化性: 41.09034 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7