N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 497813
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CC1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-16-21(15-25-23(29)17-11-12-17)27-24(31-16)19-9-5-6-10-20(19)26-22(28)13-14-30-18-7-3-2-4-8-18/h2-10,17H,11-15H2,1H3,(H,25,29)(H,26,28)
• InChIKey: JYXCNJOPYJNPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.631831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9369755
• LogD (pH = 7.4): 2.9369762
• Log P: 2.9369786
• 摩尔折射率: 127.3374 cm^3
• 极化性: 45.031475 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.42
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9