5-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 651915
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1oc(C(=O)NC)cc1)c1ccc(cc1)F
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-18(2)11-19(18,12-4-6-13(20)7-5-12)17(24)22-10-14-8-9-15(25-14)16(23)21-3/h4-9H,10-11H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: VQVFKZPLCKWZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-[({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.598273
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1718075
• LogD (pH = 7.4): 2.1718051
• Log P: 2.1718075
• 摩尔折射率: 91.454 cm^3
• 极化性: 34.54488 Å^3
• 极化表面积: 71.34 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: 2
• Log P: 1.73
• LOG S: -3.19
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5