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

• ChemBase编号: 853887
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H20N4O2/c20-15(17-6-5-12-9-16-11-18-12)14-4-3-13(21-14)10-19-7-1-2-8-19/h3-4,9,11H,1-2,5-8,10H2,(H,16,18)(H,17,20)
• InChIKey: NCDKZJKCUAJBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.861986
• LogD (pH = 7.4): -0.37451893
• Log P: 0.2994919
• 摩尔折射率: 80.1298 cm^3
• 极化性: 30.14588 Å^3
• 极化表面积: 74.16 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: 2
• Log P: -0.27
• LOG S: -2.38
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6