5-methyl-N-[3-(morpholin-4-yl)propyl]-2-phenylfuran-3-carboxamide

• ChemBase编号: 586362
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C19H24N2O3/c1-15-14-17(18(24-15)16-6-3-2-4-7-16)19(22)20-8-5-9-21-10-12-23-13-11-21/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,22)
• InChIKey: ZIEMYJWHBQZHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(morpholin-4-yl)propyl]-2-phenylfuran-3-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(morpholin-4-yl)propyl]-2-phenylfuran-3-carboxamide
• 别名: 5-methyl-N-(3-morpholin-4-ylpropyl)-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 15.059049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37637013
• LogD (pH = 7.4): 1.6890299
• Log P: 1.8146993
• 摩尔折射率: 94.6689 cm^3
• 极化性: 37.130676 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6