N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 569465
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1oc(cc1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c1-13(2)19-22-10-11-24(19)14(3)20(25)23-12-17-8-9-18(26-17)15-4-6-16(21)7-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,25)
• InChIKey: RECAVFFNWDKTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.604492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4524674
• LogD (pH = 7.4): 3.2705398
• Log P: 3.403168
• 摩尔折射率: 97.0826 cm^3
• 极化性: 38.21748 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6