2-methoxy-N-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 768294
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: C(=O)(N(Cc1nccs1)C)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H20N4O4S/c1-20(9-15-17-6-7-25-15)16(22)18-11-4-5-13(24-3)12(8-11)19-14(21)10-23-2/h4-8H,9-10H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: OXIKSJNKLYTHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(2-methoxy-5-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-methoxy-N-[2-methoxy-5-({[methyl(1,3-thiazol-2-ylmethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.514623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68691903
• LogD (pH = 7.4): 0.68707854
• Log P: 0.6871127
• 摩尔折射率: 96.3187 cm^3
• 极化性: 35.592545 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7