3-(2-methanesulfonamidoethyl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 539323
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-11(2)10-21-13-7-5-4-6-12(13)17-14(18)15-8-9-16-22(3,19)20/h4-7,16H,1,8-10H2,2-3H3,(H2,15,17,18)
• InChIKey: BDZIJIKRPFDXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methanesulfonamidoethyl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(2-methanesulfonamidoethyl)-1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• 别名: N-(2-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}amino)carbonyl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.3888855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.43492764
• LogD (pH = 7.4): 0.43488795
• Log P: 0.43492815
• 摩尔折射率: 85.3969 cm^3
• 极化性: 33.190815 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7