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

• ChemBase编号: 671279
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H27N3O3/c1-3-21-12-4-7-17-16(20)15-6-5-14(22-15)13-19-10-8-18(2)9-11-19/h5-6H,3-4,7-13H2,1-2H3,(H,17,20)
• InChIKey: HMKITFRQIOTNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0089347
• LogD (pH = 7.4): -0.29954413
• Log P: 0.18611847
• 摩尔折射率: 87.5518 cm^3
• 极化性: 33.315266 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: -0.42
• LOG S: -2.41
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8