N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 392381
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H15N3O5/c1-11-4-5-14-13(7-11)21(18(23)25-14)10-17(22)19-9-12-8-16(26-20-12)15-3-2-6-24-15/h2-8H,9-10H2,1H3,(H,19,22)
• InChIKey: QTVVSQWOIDGEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.7315445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4017943
• LogD (pH = 7.4): 1.4017925
• Log P: 1.4017944
• 摩尔折射率: 90.1618 cm^3
• 极化性: 35.261635 Å^3
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5