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

• ChemBase编号: 832075
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c(scc1C)CCCNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCCc1scc(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-7-14(21-16(23)10-25-3)9-15(12)22-18(24)19-8-4-5-17-20-13(2)11-26-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,23)(H2,19,22,24)
• InChIKey: HFWSISPWXVQLGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 104.0459 cm^3
• 极化性: 38.381462 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.909933
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7912661
• LogD (pH = 7.4): 1.7915683
• Log P: 1.7915734