2-methoxy-N-[2-methoxy-5-({[2-(1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 719389
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(NC(=O)COC)cc(NC(=O)NCCc2ncsc2)ccc1OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCCc1cscn1
• InChI: InChI=1S/C16H20N4O4S/c1-23-8-15(21)20-13-7-11(3-4-14(13)24-2)19-16(22)17-6-5-12-9-25-10-18-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,20,21)(H2,17,19,22)
• InChIKey: OBCBCKLILAMHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5156975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.70846546
• LogD (pH = 7.4): 0.70871955
• Log P: 0.7087548
• 摩尔折射率: 96.2722 cm^3
• 极化性: 35.591038 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.2
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8