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

• ChemBase编号: 566101
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: n1c(oc(c1CNC(=O)[C@H]1[C@@H](C1)c1ccccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H25N3O4/c1-16-21(11-12-33-16)26(32)29-20-10-6-9-19(13-20)27-30-24(17(2)34-27)15-28-25(31)23-14-22(23)18-7-4-3-5-8-18/h3-13,22-23H,14-15H2,1-2H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1
• InChIKey: OQQGRUAZTBFXCN-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.807993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.797862
• LogD (pH = 7.4): 3.7978504
• Log P: 3.7978666
• 摩尔折射率: 139.6531 cm^3
• 极化性: 48.871243 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: 2.87
• LOG S: -7.04
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7