2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 376214
• 分子式: C27H28N2O3S2
• 平均质量: 492.65282
• 单一同位素质量: 492.15413477
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NC(c2sccc2)C)cc1
• Canonical SMILES: O=C(NC(c1cccs1)C)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C27H28N2O3S2/c1-19(25-7-4-14-33-25)28-27(30)17-32-24-9-8-20(15-21(24)16-29-10-12-31-13-11-29)23-18-34-26-6-3-2-5-22(23)26/h2-9,14-15,18-19H,10-13,16-17H2,1H3,(H,28,30)
• InChIKey: RZTWIXAAFLYXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.344985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9613328
• LogD (pH = 7.4): 4.9577656
• Log P: 5.0103674
• 摩尔折射率: 137.3395 cm^3
• 极化性: 55.63694 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -5.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8