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

• ChemBase编号: 314872
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C20H27N3O3/c1-22-11-13-23(14-12-22)15-18-8-9-19(26-18)20(25)21-10-2-3-16-4-6-17(24)7-5-16/h4-9,24H,2-3,10-15H2,1H3,(H,21,25)
• InChIKey: DXEOVFCGGPGWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.512558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22439113
• LogD (pH = 7.4): 1.4816828
• Log P: 1.83159
• 摩尔折射率: 102.8438 cm^3
• 极化性: 39.12523 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.83
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 7