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

• ChemBase编号: 623532
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: c1(C(=O)N2CC(C(=O)N3CCOCC3)CCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O5/c1-15-4-5-17(12-22-15)29-14-18-11-19(23-30-18)21(27)25-6-2-3-16(13-25)20(26)24-7-9-28-10-8-24/h4-5,11-12,16H,2-3,6-10,13-14H2,1H3
• InChIKey: HFASRLUGKQGNDB-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)piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidine-3-carbonyl]morpholine
• 别名: 4-({1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1356507
• LogD (pH = 7.4): 0.06962491
• Log P: 0.07306185
• 摩尔折射率: 108.3057 cm^3
• 极化性: 41.09688 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.99
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 5