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

• ChemBase编号: 678958
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(ccc1C)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-10-5-6-11(20-3)9-12(10)15-13(17)14-7-8-16(2)21(4,18)19/h5-6,9H,7-8H2,1-4H3,(H2,14,15,17)
• InChIKey: JIMAIOYQGZQMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1974145
• LogD (pH = 7.4): 0.19741397
• Log P: 0.19741452
• 摩尔折射率: 81.8901 cm^3
• 极化性: 31.53349 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: 1.7
• LOG S: -2.95
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5