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

• ChemBase编号: 451373
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CCn1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-19-23(18-27-24(32)12-16-31-15-7-14-28-31)30-26(35-19)21-10-5-6-11-22(21)29-25(33)13-17-34-20-8-3-2-4-9-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,27,32)(H,29,33)
• InChIKey: FTADUGULSLKNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[3-(1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(5-methyl-4-{[3-(pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]-3-phenoxypropanamide
• 别名: N-{2-[5-methyl-4-({[3-(1H-pyrazol-1-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.630509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.496492
• LogD (pH = 7.4): 2.496626
• Log P: 2.49663
• 摩尔折射率: 153.0399 cm^3
• 极化性: 50.32652 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.97
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 11