2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 553923
• 分子式: C25H22ClNO5S
• 平均质量: 483.96388
• 单一同位素质量: 483.09072149
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)COc3ccc(C(=O)C)cc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(COc1ccc(cc1)C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H22ClNO5S/c1-14(28)16-3-5-19(6-4-16)31-13-24(30)27-12-20-10-18-9-17(11-21(26)25(18)32-20)23-8-7-22(33-23)15(2)29/h3-9,11,20H,10,12-13H2,1-2H3,(H,27,30)
• InChIKey: LPEYIESDMNJFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(4-acetylphenoxy)-N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.57
• 极化表面积: 81.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.152476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.730149
• LogD (pH = 7.4): 3.7301483
• Log P: 3.730149
• 摩尔折射率: 126.2773 cm^3
• 极化性: 49.952847 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8