3-(5-methylfuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

• ChemBase编号: 489507
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCCC(N2CCN(CC2)C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)c1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(24-13-11-23(3)12-14-24)9-10-22-21(25)19-6-4-5-18(15-19)20-8-7-17(2)26-20/h4-8,15-16H,9-14H2,1-3H3,(H,22,25)
• InChIKey: CSDOYRHDSXCANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• IUPAC传统名: 3-(5-methylfuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide
• 别名: 3-(5-methyl-2-furyl)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.892458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66142327
• LogD (pH = 7.4): 1.0700754
• Log P: 2.2968943
• 摩尔折射率: 106.0633 cm^3
• 极化性: 41.659798 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: 2.44
• LOG S: -3.88
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6