1-(3-chloro-4-methylphenyl)-3-(2-methanesulfonamidoethyl)urea

• ChemBase编号: 746004
• 分子式: C11H16ClN3O3S
• 平均质量: 305.78104
• 单一同位素质量: 305.06009007
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc(c(cc1)C)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C11H16ClN3O3S/c1-8-3-4-9(7-10(8)12)15-11(16)13-5-6-14-19(2,17)18/h3-4,7,14H,5-6H2,1-2H3,(H2,13,15,16)
• InChIKey: XWJVWWSXRHWPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-3-(2-methanesulfonamidoethyl)urea
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-3-(2-methanesulfonamidoethyl)urea
• 别名: N-[2-({[(3-chloro-4-methylphenyl)amino]carbonyl}amino)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.513922
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.735454
• LogD (pH = 7.4): 0.73542476
• Log P: 0.7354544
• 摩尔折射率: 75.335 cm^3
• 极化性: 29.087706 Å^3
• 极化表面积: 87.3 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: 1.77
• LOG S: -2.94
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4