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

• ChemBase编号: 355498
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)C(c3ccccc3)OC)cccc2)c(oc(c1)C)C
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C27H27N3O5/c1-16-14-21(17(2)34-16)25(31)29-22-13-9-8-12-20(22)27-30-23(18(3)35-27)15-28-26(32)24(33-4)19-10-6-5-7-11-19/h5-14,24H,15H2,1-4H3,(H,28,32)(H,29,31)
• InChIKey: UCHZKVMXOFJERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(2-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{2-[4-({[methoxy(phenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.772215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5591133
• LogD (pH = 7.4): 3.5590992
• Log P: 3.5591166
• 摩尔折射率: 143.5713 cm^3
• 极化性: 50.22164 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.86
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7