5-[(4-methylpiperazin-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 669594
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H25N3O2S/c1-14-6-12-24-17(14)5-7-19-18(22)16-4-3-15(23-16)13-21-10-8-20(2)9-11-21/h3-4,6,12H,5,7-11,13H2,1-2H3,(H,19,22)
• InChIKey: ZKQWKYMKBNWVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-[2-(3-methyl-2-thienyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060720265
• LogD (pH = 7.4): 1.770108
• Log P: 2.2557633
• 摩尔折射率: 98.3034 cm^3
• 极化性: 37.097004 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: 0.97
• LOG S: -2.56
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6