4-{[3-(5-methylfuran-2-yl)phenyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 484919
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(oc(cc1)C)c1cc(CN2CC(C(=O)N)OCC2)ccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H20N2O3/c1-12-5-6-15(22-12)14-4-2-3-13(9-14)10-19-7-8-21-16(11-19)17(18)20/h2-6,9,16H,7-8,10-11H2,1H3,(H2,18,20)
• InChIKey: CYDNSQLDCUSZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}morpholine-2-carboxamide
• 别名: 4-[3-(5-methyl-2-furyl)benzyl]morpholine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -2.69
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 84.0041 cm^3
• 极化性: 33.650593 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.594839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.107085764
• LogD (pH = 7.4): 1.3752972
• Log P: 1.4861724