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

• ChemBase编号: 384043
• 分子式: C31H32FN5O5
• 平均质量: 573.6146832
• 单一同位素质量: 573.23874737
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCN(c2ccc(cc2)F)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccc(cc1)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H32FN5O5/c1-21-27(34-42-33-21)18-35(2)17-24-15-22(23-4-10-29-30(16-23)41-20-40-29)3-9-28(24)39-19-31(38)37-13-11-36(12-14-37)26-7-5-25(32)6-8-26/h3-10,15-16H,11-14,17-20H2,1-2H3
• InChIKey: OADHJPYMNQNUMT-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-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(4-fluorophenyl)-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): 2.8732169
• LogD (pH = 7.4): 3.5327377
• Log P: 3.552925
• 摩尔折射率: 155.4847 cm^3
• 极化性: 59.86065 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: 3.54
• LOG S: -4.92
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9