2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

• ChemBase编号: 227831
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c12OCCc2ccc(c1)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C23H27NO4/c1-26-20-6-4-19(5-7-20)23(9-12-27-13-10-23)16-24-22(25)15-17-2-3-18-8-11-28-21(18)14-17/h2-7,14H,8-13,15-16H2,1H3,(H,24,25)
• InChIKey: ADWFQDQGDBMCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide

登记号

• PubChem SID: 164283741
• PubChem CID: 71754949

理论计算性质

• Acid pKa: 15.456737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6858652
• LogD (pH = 7.4): 2.6858652
• Log P: 2.6858652
• 摩尔折射率: 108.1071 cm^3
• 极化性: 41.89062 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds