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

• ChemBase编号: 633360
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(CCn1cncc1)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-16-15(13-21-7-4-5-8-21)12-17(24-16)18(23)20(2)10-11-22-9-6-19-14-22/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3
• InChIKey: PZSYQHIDJZATPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.805011
• LogD (pH = 7.4): 0.43232274
• Log P: 1.3076898
• 摩尔折射率: 95.0186 cm^3
• 极化性: 35.58117 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.42
• LOG S: -2.82
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7