1-(2,4-dichloro-3-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 567323
• 分子式: C12H17Cl2N3O3S
• 平均质量: 354.25268
• 单一同位素质量: 353.03676778
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(c(c(cc1)Cl)C)Cl)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1Cl)C)Cl)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17Cl2N3O3S/c1-8-9(13)4-5-10(11(8)14)16-12(18)15-6-7-17(2)21(3,19)20/h4-5H,6-7H2,1-3H3,(H2,15,16,18)
• InChIKey: RHHDKESNBOFJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichloro-3-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(2,4-dichloro-3-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(2,4-dichloro-3-methylphenyl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.183572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5631751
• LogD (pH = 7.4): 1.5631683
• Log P: 1.5631751
• 摩尔折射率: 85.0365 cm^3
• 极化性: 32.86703 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.96
• LOG S: -4.31
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4