5-ethyl-N-(2-hydroxy-3-phenylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 504918
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(cc(oc1CC)C(=O)NCC(Cc1ccccc1)O)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC(Cc1ccccc1)O
• InChI: InChI=1S/C21H28N2O3/c1-2-19-17(15-23-10-6-7-11-23)13-20(26-19)21(25)22-14-18(24)12-16-8-4-3-5-9-16/h3-5,8-9,13,18,24H,2,6-7,10-12,14-15H2,1H3,(H,22,25)
• InChIKey: QXERZQKWJNUKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(2-hydroxy-3-phenylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-hydroxy-3-phenylpropyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(2-hydroxy-3-phenylpropyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.115067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.023175124
• LogD (pH = 7.4): 1.7499024
• Log P: 2.5598862
• 摩尔折射率: 103.5115 cm^3
• 极化性: 39.376884 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8