{[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxan-2-yl)furan-2-yl]methyl})amine

• ChemBase编号: 554052
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(N2CCOCC2)c(CNCc2oc(cc2)C2OCCCC2)cccn1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-11-25-18(5-1)19-7-6-17(26-19)15-21-14-16-4-3-8-22-20(16)23-9-12-24-13-10-23/h3-4,6-8,18,21H,1-2,5,9-15H2
• InChIKey: NVMKWJVGWOMBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxan-2-yl)furan-2-yl]methyl})amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[5-(oxan-2-yl)furan-2-yl]methyl})amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5660881
• LogD (pH = 7.4): 2.0812669
• Log P: 2.288554
• 摩尔折射率: 101.226 cm^3
• 极化性: 38.73075 Å^3
• 极化表面积: 59.76 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: 1.09
• LOG S: -3.47
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 6