2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 509704
• 分子式: C30H34N4O2S2
• 平均质量: 546.74656
• 单一同位素质量: 546.21231835
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(c3sccc3)ccc2OCC(=O)NC(c2nccs2)C)CC1
• Canonical SMILES: O=C(NC(c1nccs1)C)COc1ccc(cc1CN1CCN(CC1)c1cccc(c1C)C)c1cccs1
• InChI: InChI=1S/C30H34N4O2S2/c1-21-6-4-7-26(22(21)2)34-14-12-33(13-15-34)19-25-18-24(28-8-5-16-37-28)9-10-27(25)36-20-29(35)32-23(3)30-31-11-17-38-30/h4-11,16-18,23H,12-15,19-20H2,1-3H3,(H,32,35)
• InChIKey: IZLXPIFRTREFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[2-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.423446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8728595
• LogD (pH = 7.4): 5.511167
• Log P: 5.8663406
• 摩尔折射率: 156.1664 cm^3
• 极化性: 60.81216 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 5.24
• LOG S: -6.99
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9