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

• ChemBase编号: 599697
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(oc(c1CNCc1c(N2CCOCC2)nccc1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CNCc1cccnc1N1CCOCC1)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-14-16(22-19(25-14)17-5-3-11-26-17)13-20-12-15-4-2-6-21-18(15)23-7-9-24-10-8-23/h2-6,11,20H,7-10,12-13H2,1H3
• InChIKey: DRVXNXDJQFOJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9088694
• LogD (pH = 7.4): 2.3712888
• Log P: 2.547239
• 摩尔折射率: 112.9067 cm^3
• 极化性: 39.39708 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: 1.66
• LOG S: -3.6
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6