4-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-4-yl]morpholine

• ChemBase编号: 385834
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-15-2-3-17(13-21-15)27-14-18-12-19(22-28-18)20(25)24-6-4-16(5-7-24)23-8-10-26-11-9-23/h2-3,12-13,16H,4-11,14H2,1H3
• InChIKey: MIWXSDGGLQVWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-4-yl]morpholine
• IUPAC传统名: 4-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidin-4-yl]morpholine
• 别名: 4-{1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 摩尔折射率: 103.9133 cm^3
• 极化性: 39.51971 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7433113
• LogD (pH = 7.4): -0.01188682
• Log P: 0.23044036

Provided by Chembridge

• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.76