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

• ChemBase编号: 482519
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(c2ccc(C(=O)NCC3Oc4c(cc(c5c(C(=O)C)cccc5)cc4)C3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C29H31N3O3/c1-20(33)26-5-3-4-6-27(26)22-9-12-28-23(17-22)18-25(35-28)19-30-29(34)21-7-10-24(11-8-21)32-15-13-31(2)14-16-32/h3-12,17,25H,13-16,18-19H2,1-2H3,(H,30,34)
• InChIKey: DOXSGXOJZBJEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7072492
• LogD (pH = 7.4): 3.4299345
• Log P: 3.9513037
• 摩尔折射率: 139.5828 cm^3
• 极化性: 54.07299 Å^3
• 极化表面积: 61.88 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: 3.87
• LOG S: -6.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6