methyl 3-(furan-2-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate

• ChemBase编号: 338817
• 分子式: C25H21N3O6
• 平均质量: 459.45074
• 单一同位素质量: 459.14303541
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2c(C)onc2c2ccccc2)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H21N3O6/c1-15-21(22(28-34-15)17-7-4-3-5-8-17)24(30)26-14-16-11-18(25(31)32-2)13-19(12-16)27-23(29)20-9-6-10-33-20/h3-13H,14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: RISMBFXVBIQNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamido]methyl}benzoate
• 别名: methyl 3-(2-furoylamino)-5-({[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.447237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5248203
• LogD (pH = 7.4): 3.5244563
• Log P: 3.524826
• 摩尔折射率: 125.9513 cm^3
• 极化性: 47.224655 Å^3
• 极化表面积: 123.67 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: 7
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.5
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 7