1-(5-methanesulfonamido-2-methylphenyl)-3-methyl-3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase编号: 581564
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(CCn2c(ncc2)C)C)c(cc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C16H23N5O3S/c1-12-5-6-14(19-25(4,23)24)11-15(12)18-16(22)20(3)9-10-21-8-7-17-13(21)2/h5-8,11,19H,9-10H2,1-4H3,(H,18,22)
• InChIKey: GDYQMAOVIDHLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.026948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7703855
• LogD (pH = 7.4): -9.3921536E-4
• Log P: 0.24131499
• 摩尔折射率: 97.4967 cm^3
• 极化性: 37.160496 Å^3
• 极化表面积: 96.33 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: 0.68
• LOG S: -2.44
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5