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

• ChemBase编号: 402068
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3cc(OCC=C)ccc3)cccc2)c(oc(c1)C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C28H27N3O5/c1-5-13-34-21-10-8-9-20(15-21)26(32)29-16-25-19(4)36-28(31-25)22-11-6-7-12-24(22)30-27(33)23-14-17(2)35-18(23)3/h5-12,14-15H,1,13,16H2,2-4H3,(H,29,32)(H,30,33)
• InChIKey: ZVUCNGBWHOMYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 4.2245584
• LogD (pH = 7.4): 4.2245474
• Log P: 4.2245617
• 摩尔折射率: 149.0564 cm^3
• 极化性: 51.59098 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.856443
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.28
• LOG S: -7.67
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6