1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 564101
• 分子式: C13H20ClN3O4S
• 平均质量: 349.8336
• 单一同位素质量: 349.08630482
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(cc(c(c1)C)Cl)OC)C)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C13H20ClN3O4S/c1-9-7-11(12(21-3)8-10(9)14)16-13(18)15-5-6-17(2)22(4,19)20/h7-8H,5-6H2,1-4H3,(H2,15,16,18)
• InChIKey: IPZSQXOMCMNHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(4-chloro-2-methoxy-5-methylphenyl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.975837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8014591
• LogD (pH = 7.4): 0.8014482
• Log P: 0.8014592
• 摩尔折射率: 86.6949 cm^3
• 极化性: 33.466297 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5