N-[(5-methylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 777066
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(C(=O)NCc2oc(cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N2O4/c1-12-2-3-14(22-12)9-17-16(19)13-8-15(21-11-13)10-18-4-6-20-7-5-18/h2-3,8,11H,4-7,9-10H2,1H3,(H,17,19)
• InChIKey: QAQYSEOGBRDXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48407844
• LogD (pH = 7.4): 0.80878216
• Log P: 0.8149862
• 摩尔折射率: 82.1944 cm^3
• 极化性: 30.837774 Å^3
• 极化表面积: 67.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.723366

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.18
• 极化表面积: 67.85 Å^2
• 可自由旋转的化学键: 5