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

• ChemBase编号: 596730
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2c(C)onc2c2ccccc2)cc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C27H23N3O5/c1-17-23(24(30-35-17)19-9-5-3-6-10-19)26(32)28-16-18-13-21(27(33)34-2)15-22(14-18)29-25(31)20-11-7-4-8-12-20/h3-15H,16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: KKMYETUODPXEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.933066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4645786
• LogD (pH = 7.4): 4.464578
• Log P: 4.4645796
• 摩尔折射率: 133.5604 cm^3
• 极化性: 50.32466 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 3.94
• LOG S: -7.27
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7