4-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 315765
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(ncc(s1)CN1C(c2noc(c2)C)CCCC1)N1CCOCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H24N4O2S/c1-13-10-15(19-23-13)16-4-2-3-5-21(16)12-14-11-18-17(24-14)20-6-8-22-9-7-20/h10-11,16H,2-9,12H2,1H3
• InChIKey: QXVUXFYGWUCKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.462955
• LogD (pH = 7.4): 2.6285648
• Log P: 2.7120423
• 摩尔折射率: 95.139 cm^3
• 极化性: 35.79286 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -0.78
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4