5-ethyl-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 349946
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(cc(oc1CC)C(=O)NC(Cc1ccncc1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-18-17(14-23-10-4-5-11-23)13-19(25-18)20(24)22-15(2)12-16-6-8-21-9-7-16/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,22,24)
• InChIKey: ODEOIQIBBUGJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(1-methyl-2-pyridin-4-ylethyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.364008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31001186
• LogD (pH = 7.4): 1.5775313
• Log P: 2.3891237
• 摩尔折射率: 99.8109 cm^3
• 极化性: 37.857162 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.43
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7