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

• ChemBase编号: 396337
• 分子式: C26H23N3O6
• 平均质量: 473.47732
• 单一同位素质量: 473.15868547
• SMILES: n1c(oc(c1CNC(=O)c1cc(C(=O)OC)ccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H23N3O6/c1-15-21(10-11-34-15)24(31)28-20-9-5-7-18(13-20)25-29-22(16(2)35-25)14-27-23(30)17-6-4-8-19(12-17)26(32)33-3/h4-13H,14H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: GGFWWOFIQFJMGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.810085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.454894
• LogD (pH = 7.4): 3.4548826
• Log P: 3.4548988
• 摩尔折射率: 140.3061 cm^3
• 极化性: 48.316788 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: 3.17
• LOG S: -7.15
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 7