3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 393699
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCc2nc(oc2C)c2cc(NC(=O)COC)ccc2)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C26H27N5O4/c1-16-11-17(2)31(30-16)22-10-6-7-19(13-22)25(33)27-14-23-18(3)35-26(29-23)20-8-5-9-21(12-20)28-24(32)15-34-4/h5-13H,14-15H2,1-4H3,(H,27,33)(H,28,32)
• InChIKey: FRHZNUKLFIKNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.729625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4987507
• LogD (pH = 7.4): 2.5000503
• Log P: 2.500069
• 摩尔折射率: 144.5035 cm^3
• 极化性: 50.631996 Å^3
• 极化表面积: 111.28 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: 2.78
• LOG S: -7.4
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7