5-(methoxymethyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 532678
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H21N3O4/c1-22-12-14-4-5-15(24-14)17(21)19-11-13-3-2-6-18-16(13)20-7-9-23-10-8-20/h2-6H,7-12H2,1H3,(H,19,21)
• InChIKey: LWVXPBDDWXZUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.799381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22877772
• LogD (pH = 7.4): 0.87240547
• Log P: 0.8943883
• 摩尔折射率: 90.1409 cm^3
• 极化性: 33.463936 Å^3
• 极化表面积: 76.83 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: 0.66
• LOG S: -3.38
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5