N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 561736
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: C1(C(=O)NCCC(c2occc2)c2ccc(cc2)F)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-14-20(10-3-11-20)19(23)22-12-9-17(18-4-2-13-25-18)15-5-7-16(21)8-6-15/h2,4-8,13,17H,3,9-12,14H2,1H3,(H,22,23)
• InChIKey: NRXWJQWGMKBMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.659895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.339643
• LogD (pH = 7.4): 3.3396432
• Log P: 3.3396432
• 摩尔折射率: 93.6862 cm^3
• 极化性: 36.044155 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8