N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

• ChemBase编号: 528869
• 分子式: C29H32FN3O4
• 平均质量: 505.5804832
• 单一同位素质量: 505.23768474
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCC1Oc2c(OC1)cccc2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCC1COc2c(O1)cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C29H32FN3O4/c1-32-12-14-33(15-13-32)18-23-16-22(21-6-9-24(30)10-7-21)8-11-26(23)36-20-29(34)31-17-25-19-35-27-4-2-3-5-28(27)37-25/h2-11,16,25H,12-15,17-20H2,1H3,(H,31,34)
• InChIKey: RCMLFELKJOUEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.898449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0667212
• LogD (pH = 7.4): 2.8406038
• Log P: 3.6633554
• 摩尔折射率: 139.9867 cm^3
• 极化性: 55.59811 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.32
• LOG S: -4.1
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8