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

• ChemBase编号: 838630
• 分子式: C33H36N4O4S
• 平均质量: 584.72834
• 单一同位素质量: 584.24572665
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2ncsc2)C)CC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)c1ccc2c(c1)OCO2)Cc1cscn1
• InChI: InChI=1S/C33H36N4O4S/c1-23-5-4-6-29(24(23)2)36-11-13-37(14-12-36)33(38)19-39-30-9-7-25(26-8-10-31-32(16-26)41-22-40-31)15-27(30)17-35(3)18-28-20-42-21-34-28/h4-10,15-16,20-21H,11-14,17-19,22H2,1-3H3
• InChIKey: QNZLWMFHFMHXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.6321254
• LogD (pH = 7.4): 5.351909
• Log P: 5.3756433
• 摩尔折射率: 165.597 cm^3
• 极化性: 64.61251 Å^3
• 极化表面积: 67.37 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: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.9
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 9