2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 676777
• 分子式: C30H34N4O2S
• 平均质量: 514.68156
• 单一同位素质量: 514.24024735
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)N2CCN(c3c(cc(cc3)C)C)CC2)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccc(cc1C)C)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C30H34N4O2S/c1-21-9-11-26(22(2)17-21)33-13-15-34(16-14-33)29(35)20-36-27-12-10-23(18-24(27)19-32(3)4)30-31-25-7-5-6-8-28(25)37-30/h5-12,17-18H,13-16,19-20H2,1-4H3
• InChIKey: VJUBHDCXWGLRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzothiazol-2-yl)-2-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2868865
• LogD (pH = 7.4): 5.069785
• Log P: 5.805443
• 摩尔折射率: 161.5674 cm^3
• 极化性: 59.442173 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.08
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6