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

• ChemBase编号: 534474
• 分子式: C26H26N2O3S2
• 平均质量: 478.62624
• 单一同位素质量: 478.1384847
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NCc2sccc2)cc1
• Canonical SMILES: O=C(NCc1cccs1)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H26N2O3S2/c29-26(27-15-21-4-3-13-32-21)17-31-24-8-7-19(14-20(24)16-28-9-11-30-12-10-28)23-18-33-25-6-2-1-5-22(23)25/h1-8,13-14,18H,9-12,15-17H2,(H,27,29)
• InChIKey: PXNLUDADSZBSOG-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.747348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5447576
• LogD (pH = 7.4): 4.5411906
• Log P: 4.5937924
• 摩尔折射率: 132.9207 cm^3
• 极化性: 53.79263 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8