N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 775051
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(oc(C(=O)NCc2n(ccn2)CC)cc1)C(N1CCCCC1)C
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-21-12-9-19-17(21)13-20-18(23)16-8-7-15(24-16)14(2)22-10-5-4-6-11-22/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,20,23)
• InChIKey: CDFSGIAMBSTUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.810209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5412269
• LogD (pH = 7.4): 0.74655795
• Log P: 1.4958014
• 摩尔折射率: 93.9447 cm^3
• 极化性: 35.575874 Å^3
• 极化表面积: 63.3 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: 1.72
• LOG S: -3.07
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6