2,5-dimethyl-N-{3-[5-methyl-4-({[4-(propan-2-yloxy)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase编号: 357070
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)c3ccc(OC(C)C)cc3)ccc2)c(oc(c1)C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C28H29N3O5/c1-16(2)34-23-11-9-20(10-12-23)26(32)29-15-25-19(5)36-28(31-25)21-7-6-8-22(14-21)30-27(33)24-13-17(3)35-18(24)4/h6-14,16H,15H2,1-5H3,(H,29,32)(H,30,33)
• InChIKey: DUTCDOATUXAEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{3-[5-methyl-4-({[4-(propan-2-yloxy)phenyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC传统名: N-[3-(4-{[(4-isopropoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[3-(4-{[(4-isopropoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.004885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2666903
• LogD (pH = 7.4): 4.2666845
• Log P: 4.266695
• 摩尔折射率: 149.0611 cm^3
• 极化性: 51.830685 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: 4.37
• LOG S: -7.97
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7