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

• ChemBase编号: 406400
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NCc2c(N3CCOCC3)nccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H19N3O3/c1-12-14(4-8-22-12)16(20)18-11-13-3-2-5-17-15(13)19-6-9-21-10-7-19/h2-5,8H,6-7,9-11H2,1H3,(H,18,20)
• InChIKey: MAQPDSCOHNPUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.409831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71255517
• LogD (pH = 7.4): 1.3561876
• Log P: 1.3781706
• 摩尔折射率: 83.9685 cm^3
• 极化性: 30.834408 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.33
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4