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

• ChemBase编号: 315743
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C27H30N4O2/c1-19-6-11-25(28-17-19)24-5-3-4-21-16-23(33-26(21)24)18-29-27(32)20-7-9-22(10-8-20)31-14-12-30(2)13-15-31/h3-11,17,23H,12-16,18H2,1-2H3,(H,29,32)
• InChIKey: ZBYSWNSDNCTSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.666151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8156995
• LogD (pH = 7.4): 3.5536873
• Log P: 4.0752554
• 摩尔折射率: 131.6923 cm^3
• 极化性: 51.21236 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5