2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 613543
• 分子式: C31H32ClN5O5
• 平均质量: 590.06928
• 单一同位素质量: 589.20919683
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H32ClN5O5/c1-21-27(34-42-33-21)18-35(2)17-24-14-22(23-7-9-29-30(15-23)41-20-40-29)6-8-28(24)39-19-31(38)37-12-10-36(11-13-37)26-5-3-4-25(32)16-26/h3-9,14-16H,10-13,17-20H2,1-2H3
• InChIKey: LQYHYPZKKPYHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.3354502
• LogD (pH = 7.4): 3.9940917
• Log P: 4.014268
• 摩尔折射率: 160.0731 cm^3
• 极化性: 62.062576 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.51
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9