N-[2-(2-chlorophenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 531649
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-22-10-12-23(13-11-22)14-16-6-7-18(25-16)19(24)21-9-8-15-4-2-3-5-17(15)20/h2-7H,8-14H2,1H3,(H,21,24)
• InChIKey: JTPCEUWAUNAIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23846124
• LogD (pH = 7.4): 1.9478493
• Log P: 2.4335053
• 摩尔折射率: 101.0667 cm^3
• 极化性: 38.549404 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6