7-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 756651
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(nc(on1)CCC(=O)N1CC2(OC(=O)N(C2)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H18N4O5/c1-19-9-16(24-15(19)22)6-7-20(10-16)13(21)5-4-12-17-14(18-25-12)11-3-2-8-23-11/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: FQWOCWMKEBRLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40019268
• LogD (pH = 7.4): 0.4001928
• Log P: 0.4001928
• 摩尔折射率: 95.8268 cm^3
• 极化性: 32.826912 Å^3
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 4