N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 331978
• 分子式: C23H23N5O5S
• 平均质量: 481.52422
• 单一同位素质量: 481.14198986
• SMILES: n1c(oc(c1CNC(=O)C1=NNC(=O)CC1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C23H23N5O5S/c1-13-18(11-24-21(30)17-8-10-20(29)28-27-17)26-23(33-13)14-3-5-15(6-4-14)25-22(31)19-9-7-16(34-19)12-32-2/h3-7,9H,8,10-12H2,1-2H3,(H,24,30)(H,25,31)(H,28,29)
• InChIKey: KQIZTGSQGUHQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.346814
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9391729
• LogD (pH = 7.4): 1.9391334
• Log P: 1.9391783
• 摩尔折射率: 136.7069 cm^3
• 极化性: 47.562458 Å^3
• 极化表面积: 134.92 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: 7
• 质子供体: 3
• Log P: 1.74
• LOG S: -6.74
• 极化表面积: 134.92 Å^2
• 可自由旋转的化学键: 7