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

• ChemBase编号: 371293
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(cc1)CC(C)C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)C
• InChI: InChI=1S/C27H31N3O4/c1-17(2)15-19-10-12-20(13-11-19)25(31)28-16-23-18(3)34-27(30-23)21-7-4-5-8-22(21)29-26(32)24-9-6-14-33-24/h4-5,7-8,10-13,17,24H,6,9,14-16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: IWAKAQFLVFYKLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.390647
• LogD (pH = 7.4): 4.390632
• Log P: 4.3906507
• 摩尔折射率: 142.4787 cm^3
• 极化性: 50.27217 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.81
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7