4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 487961
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: N1(C(=O)COc2c1cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1COc2c(N1Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C15H15N3O4/c19-14-9-21-11-5-2-1-4-10(11)18(14)8-13-16-15(22-17-13)12-6-3-7-20-12/h1-2,4-5,12H,3,6-9H2
• InChIKey: VJQFPZFOVKWFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2087576
• LogD (pH = 7.4): 1.2087576
• Log P: 1.2087576
• 摩尔折射率: 76.8608 cm^3
• 极化性: 29.122522 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.03
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3