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

• ChemBase编号: 753289
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: N1=C(C(=O)NCc2nc(oc2C)c2cc(NC(=O)COc3ccc(cc3)C)ccc2)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1=NN(C(=O)CC1)C)COc1ccc(cc1)C
• InChI: InChI=1S/C26H27N5O5/c1-16-7-9-20(10-8-16)35-15-23(32)28-19-6-4-5-18(13-19)26-29-22(17(2)36-26)14-27-25(34)21-11-12-24(33)31(3)30-21/h4-10,13H,11-12,14-15H2,1-3H3,(H,27,34)(H,28,32)
• InChIKey: IIXPTHALIPMKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-{[5-methyl-2-(3-{[(4-methylphenoxy)acetyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.210944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.417903
• LogD (pH = 7.4): 2.417901
• Log P: 2.4179075
• 摩尔折射率: 143.6953 cm^3
• 极化性: 50.60128 Å^3
• 极化表面积: 126.13 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: 2
• Log P: 2.92
• LOG S: -7.52
• 极化表面积: 126.13 Å^2
• 可自由旋转的化学键: 8