N-[1-(2,5-difluorophenyl)cyclopropyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 464306
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2oc(cc2)CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H23F2N3O2/c1-24-8-10-25(11-9-24)13-15-3-5-18(27-15)19(26)23-20(6-7-20)16-12-14(21)2-4-17(16)22/h2-5,12H,6-11,13H2,1H3,(H,23,26)
• InChIKey: HGTOYGCSYAYFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.177411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.020958645
• LogD (pH = 7.4): 1.730126
• Log P: 2.2155366
• 摩尔折射率: 99.0405 cm^3
• 极化性: 37.17561 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5