2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 425600
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(CC(=O)NCCNc2cnccc2)COCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cocc1)NCCNc1cccnc1
• InChI: InChI=1S/C18H24N4O3/c23-18(21-6-5-20-16-2-1-4-19-11-16)10-17-14-25-9-7-22(17)12-15-3-8-24-13-15/h1-4,8,11,13,17,20H,5-7,9-10,12,14H2,(H,21,23)
• InChIKey: PKIMMIKVVWDTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[4-(3-furylmethyl)-3-morpholinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.179194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.353425
• LogD (pH = 7.4): 0.010849317
• Log P: 0.08471079
• 摩尔折射率: 95.4876 cm^3
• 极化性: 36.31648 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.94
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 8