5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 635244
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)NCc2ncccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C16H19N3O3/c20-16(18-10-14-3-1-2-4-17-14)13-9-15(22-12-13)11-19-5-7-21-8-6-19/h1-4,9,12H,5-8,10-11H2,(H,18,20)
• InChIKey: BPMOUOLIKLZKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.7684555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07008981
• LogD (pH = 7.4): 0.41254196
• Log P: 0.4189777
• 摩尔折射率: 81.9747 cm^3
• 极化性: 31.280457 Å^3
• 极化表面积: 67.6 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: -0.22
• LOG S: -1.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5