1-ethyl-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 401626
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1c(oc(c1CNC(=O)c1cn(nc1)CC)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C26H27N5O4/c1-4-31-15-20(13-28-31)25(33)27-14-23-18(3)35-26(30-23)19-6-5-7-21(12-19)29-24(32)16-34-22-10-8-17(2)9-11-22/h5-13,15H,4,14,16H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: ANCAWVHBEYESSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[5-methyl-2-(3-{[(4-methylphenoxy)acetyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.376421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.072416
• LogD (pH = 7.4): 3.072429
• Log P: 3.0724335
• 摩尔折射率: 154.6025 cm^3
• 极化性: 49.958263 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.23
• LOG S: -7.5
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8