5-(methoxymethyl)-N-{4-[5-methyl-4-({[(1R,2R)-2-phenylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-2-carboxamide

• ChemBase编号: 387452
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: n1c(oc(c1CNC(=O)[C@H]1[C@@H](C1)c1ccccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C28H27N3O5/c1-17-24(15-29-26(32)23-14-22(23)18-6-4-3-5-7-18)31-28(35-17)19-8-10-20(11-9-19)30-27(33)25-13-12-21(36-25)16-34-2/h3-13,22-23H,14-16H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+/m0/s1
• InChIKey: KVWOKBTUPJDBDI-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{4-[5-methyl-4-({[(1R,2R)-2-phenylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{4-[5-methyl-4-({[(1R,2R)-2-phenylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[({[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.963106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3140779
• LogD (pH = 7.4): 3.3139715
• Log P: 3.3140843
• 摩尔折射率: 145.8255 cm^3
• 极化性: 51.48431 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.49
• LOG S: -7.07
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8