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

• ChemBase编号: 341355
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-26-18-6-4-17(5-7-18)10-11-22-21(25)20-9-8-19(27-20)16-24-14-12-23(2)13-15-24/h4-9H,3,10-16H2,1-2H3,(H,22,25)
• InChIKey: XXNMEOZLUBYHJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16644678
• LogD (pH = 7.4): 1.5429412
• Log P: 2.0285974
• 摩尔折射率: 107.4737 cm^3
• 极化性: 41.037014 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8