{[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(2-phenyl-1,3-oxazol-4-yl)methyl]amine

• ChemBase编号: 737614
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(occ1CNCc1c(N2CCOCC2)nccc1)c1ccccc1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-5-16(6-3-1)20-23-18(15-26-20)14-21-13-17-7-4-8-22-19(17)24-9-11-25-12-10-24/h1-8,15,21H,9-14H2
• InChIKey: NFTRXNLGXDMHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9895693
• LogD (pH = 7.4): 2.413464
• Log P: 2.5705297
• 摩尔折射率: 110.8671 cm^3
• 极化性: 38.95248 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.33
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6