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

• ChemBase编号: 578713
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(oc(cc1)OC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H19N3O4/c1-21-14-5-4-13(23-14)16(20)18-11-12-3-2-6-17-15(12)19-7-9-22-10-8-19/h2-6H,7-11H2,1H3,(H,18,20)
• InChIKey: OPNGITJOQOEAHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3646196
• LogD (pH = 7.4): 1.0082474
• Log P: 1.0302302
• 摩尔折射率: 84.4128 cm^3
• 极化性: 31.626522 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.4
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4