N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 348921
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(oc(c1CNC(=O)C1OCCC1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCO1
• InChI: InChI=1S/C24H25N3O4/c1-16-20(15-25-23(29)21-8-5-13-30-21)27-24(31-16)18-9-11-19(12-10-18)26-22(28)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,21H,5,8,13-15H2,1H3,(H,25,29)(H,26,28)
• InChIKey: JJHOIOSVCBIWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)oxolane-2-carboxamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.7322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6812332
• LogD (pH = 7.4): 2.6812363
• Log P: 2.6812382
• 摩尔折射率: 127.7383 cm^3
• 极化性: 45.04015 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.39
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7