2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 492160
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C2(CNC(=O)c3cc4cc(oc4cc3)C)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H29N3O2/c1-16-13-18-14-17(5-6-19(18)26-16)20(25)22-15-21(7-3-4-8-21)24-11-9-23(2)10-12-24/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,22,25)
• InChIKey: MVDSZRJTLOIBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.806879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22493033
• LogD (pH = 7.4): 1.5428114
• Log P: 2.5504816
• 摩尔折射率: 104.3959 cm^3
• 极化性: 41.165886 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4