N-methyl-N-[(5-methylfuran-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 788737
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)C1OCCNC1
• Canonical SMILES: CN(C(=O)C1CNCCO1)Cc1ccc(o1)C
• InChI: InChI=1S/C12H18N2O3/c1-9-3-4-10(17-9)8-14(2)12(15)11-7-13-5-6-16-11/h3-4,11,13H,5-8H2,1-2H3
• InChIKey: QKNJPMXKPIHNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]morpholine-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.963478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2900813
• LogD (pH = 7.4): -0.5936886
• Log P: -0.096748725
• 摩尔折射率: 63.3666 cm^3
• 极化性: 24.576561 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.92
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3