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

• ChemBase编号: 614663
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)N2CCOCC2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O2/c1-13-9-16(24-20-13)15-3-2-4-22(15)12-14-10-18-17(19-11-14)21-5-7-23-8-6-21/h9-11,15H,2-8,12H2,1H3
• InChIKey: OKLCHKXPUUNWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57353425
• LogD (pH = 7.4): 0.9377607
• Log P: 1.165416
• 摩尔折射率: 92.4489 cm^3
• 极化性: 34.37183 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -0.81
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4