1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 509073
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2nc(c[nH]2)C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H21N5O4S/c1-10-8-16-14(17-10)9-20(2)15(21)18-11-5-6-13(24-3)12(7-11)19-25(4,22)23/h5-8,19H,9H2,1-4H3,(H,16,17)(H,18,21)
• InChIKey: GTZVTBJJTQPRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5095525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2808613
• LogD (pH = 7.4): -0.88696736
• Log P: -0.8010514
• 摩尔折射率: 94.0234 cm^3
• 极化性: 36.120792 Å^3
• 极化表面积: 116.42 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5