5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

• ChemBase编号: 793775
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: n1c(oc(c1COc1c(=O)cc(oc1)CN1CCOCC1)C)c1occc1
• Canonical SMILES: O=c1cc(occ1OCc1nc(oc1C)c1ccco1)CN1CCOCC1
• InChI: InChI=1S/C19H20N2O6/c1-13-15(20-19(27-13)17-3-2-6-24-17)11-26-18-12-25-14(9-16(18)22)10-21-4-7-23-8-5-21/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3
• InChIKey: UDBATKDKRBITFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-(morpholin-4-ylmethyl)-4H-pyran-4-one
• IUPAC传统名: 5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-(morpholin-4-ylmethyl)pyran-4-one
• 别名: 5-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-(morpholin-4-ylmethyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0286181
• LogD (pH = 7.4): 1.1334909
• Log P: 1.1350061
• 摩尔折射率: 108.2602 cm^3
• 极化性: 37.284546 Å^3
• 极化表面积: 87.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.78
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6