1-(3-methanesulfonamido-4-methoxyphenyl)-3-methyl-3-[1-(1,3-thiazol-2-yl)ethyl]urea

• ChemBase编号: 316382
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(C(c2nccs2)C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C15H20N4O4S2/c1-10(14-16-7-8-24-14)19(2)15(20)17-11-5-6-13(23-3)12(9-11)18-25(4,21)22/h5-10,18H,1-4H3,(H,17,20)
• InChIKey: MFXDNCRYIYVCRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.493521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5613768
• LogD (pH = 7.4): 0.3468438
• Log P: 0.5654273
• 摩尔折射率: 96.1794 cm^3
• 极化性: 37.185955 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 1.46
• LOG S: -3.25
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5