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

• ChemBase编号: 379025
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: n1c(oc(c1CNC(=O)C1(CC1)c1ccccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H25N3O4/c1-17-22(11-14-33-17)24(31)29-21-10-6-7-19(15-21)25-30-23(18(2)34-25)16-28-26(32)27(12-13-27)20-8-4-3-5-9-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: NTCACQRMSICXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.802752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0668573
• LogD (pH = 7.4): 4.0668454
• Log P: 4.0668616
• 摩尔折射率: 139.6055 cm^3
• 极化性: 48.869614 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.81
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7