3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea

• ChemBase编号: 667534
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(C2=CCCCC2)C)ccc1)N(C)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13(14-8-5-4-6-9-14)18-17(22)19-15-10-7-11-16(12-15)20-25(23,24)21(2)3/h7-8,10-13,20H,4-6,9H2,1-3H3,(H2,18,19,22)
• InChIKey: WUOQGNFZMVQDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• IUPAC传统名: 3-[1-(cyclohex-1-en-1-yl)ethyl]-1-{3-[(dimethylsulfamoyl)amino]phenyl}urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)urea

理论计算性质

JChem

• Acid pKa: 10.7289095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6687527
• LogD (pH = 7.4): 1.6685756
• Log P: 1.6687561
• 摩尔折射率: 100.6825 cm^3
• 极化性: 38.792168 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4