2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 467290
• 分子式: C28H30N4O2S2
• 平均质量: 518.6934
• 单一同位素质量: 518.18101822
• SMILES: N1(C(=O)COc2c(cc(c3sccc3)cc2)CN(Cc2ncsc2)C)CCN(CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)c1cccs1)Cc1ncsc1
• InChI: InChI=1S/C28H30N4O2S2/c1-30(18-24-20-35-21-29-24)17-23-16-22(27-8-5-15-36-27)9-10-26(23)34-19-28(33)32-13-11-31(12-14-32)25-6-3-2-4-7-25/h2-10,15-16,20-21H,11-14,17-19H2,1H3
• InChIKey: GXEBBKUQSNBPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-(thiophen-2-yl)phenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
• 别名: N-methyl-1-[2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethoxy]-5-(2-thienyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine

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): 3.8048415
• LogD (pH = 7.4): 4.481587
• Log P: 4.502715
• 摩尔折射率: 146.6376 cm^3
• 极化性: 57.27956 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.03
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9