N-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 408390
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H21ClFN3O2/c1-22-7-9-23(10-8-22)12-13-5-6-17(25-13)18(24)21-11-14-15(19)3-2-4-16(14)20/h2-6H,7-12H2,1H3,(H,21,24)
• InChIKey: IAXHJFFOIGJXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.956978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09269599
• LogD (pH = 7.4): 1.8020136
• Log P: 2.287546
• 摩尔折射率: 96.5281 cm^3
• 极化性: 36.423206 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: 1.11
• LOG S: -2.81
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5