N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 579374
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H24N4O3/c1-14-3-2-4-19-17(14)20-5-6-21-18(23)15-11-16(25-13-15)12-22-7-9-24-10-8-22/h2-4,11,13H,5-10,12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: MRXDFDDQZLJGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.907079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58856153
• LogD (pH = 7.4): 0.81873035
• Log P: 0.9954106
• 摩尔折射率: 97.5218 cm^3
• 极化性: 36.032715 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.14
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 7