N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 567966
• 分子式: C25H26ClN5O2
• 平均质量: 463.95924
• 单一同位素质量: 463.17750278
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C25H26ClN5O2/c1-30-6-8-31(9-7-30)21-4-2-17(3-5-21)25(32)29-15-22-11-19-10-18(12-23(26)24(19)33-22)20-13-27-16-28-14-20/h2-5,10,12-14,16,22H,6-9,11,15H2,1H3,(H,29,32)
• InChIKey: XGXOOOYSLQQJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.666151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83011156
• LogD (pH = 7.4): 2.552821
• Log P: 3.0741904
• 摩尔折射率: 130.6491 cm^3
• 极化性: 50.410717 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.66
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5