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

• ChemBase编号: 740006
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCc1ccccn1
• InChI: InChI=1S/C17H21N3O2/c21-17(19-10-8-14-5-1-2-9-18-14)16-7-6-15(22-16)13-20-11-3-4-12-20/h1-2,5-7,9H,3-4,8,10-13H2,(H,19,21)
• InChIKey: DRKGNHFPTVOAFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2160852
• LogD (pH = 7.4): 0.5777203
• Log P: 1.2002895
• 摩尔折射率: 85.0181 cm^3
• 极化性: 32.413273 Å^3
• 极化表面积: 58.37 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: 0.61
• LOG S: -0.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6