5-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 742345
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-3-22-11-20-9-13(22)10-21-18(23)15-8-17(24-12(15)2)14-6-4-5-7-16(14)19/h4-9,11H,3,10H2,1-2H3,(H,21,23)
• InChIKey: MIYBZHFXNGVHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3-ethylimidazol-4-yl)methyl]-2-methylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.703466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.189024
• LogD (pH = 7.4): 2.6323192
• Log P: 2.6651285
• 摩尔折射率: 94.6049 cm^3
• 极化性: 36.47321 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5