5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 848110
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C(=O)(c1oc(cc1)Cn1cncc1)N(C(c1cnccc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)C(c1cccnc1)C
• InChI: InChI=1S/C17H18N4O2/c1-13(14-4-3-7-18-10-14)20(2)17(22)16-6-5-15(23-16)11-21-9-8-19-12-21/h3-10,12-13H,11H2,1-2H3
• InChIKey: LGZHFSBQULODTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(1-pyridin-3-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40950528
• LogD (pH = 7.4): 0.9419928
• Log P: 1.0045409
• 摩尔折射率: 86.5368 cm^3
• 极化性: 32.43242 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.71
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5