3-(5-methanesulfonamido-2-methylphenyl)-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase编号: 366403
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCN2CCOCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCCN1CCOCC1
• InChI: InChI=1S/C16H26N4O4S/c1-13-4-5-14(19-25(2,22)23)12-15(13)18-16(21)17-6-3-7-20-8-10-24-11-9-20/h4-5,12,19H,3,6-11H2,1-2H3,(H2,17,18,21)
• InChIKey: PHXKLAVWCVKFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC传统名: 3-(5-methanesulfonamido-2-methylphenyl)-1-[3-(morpholin-4-yl)propyl]urea
• 别名: N-[4-methyl-3-({[(3-morpholin-4-ylpropyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.027035
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6293553
• LogD (pH = 7.4): -0.2893547
• Log P: -0.1522489
• 摩尔折射率: 98.1778 cm^3
• 极化性: 37.849144 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6