2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 214415
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C26H27NO5/c1-16(2)30-11-7-10-27-25(28)13-20-17(3)19-12-21-22(18-8-5-4-6-9-18)15-31-23(21)14-24(19)32-26(20)29/h4-6,8-9,12,14-16H,7,10-11,13H2,1-3H3,(H,27,28)
• InChIKey: DUPUWQQEVHXJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270325
• PubChem CID: 4869969

理论计算性质

• Acid pKa: 14.776646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.612081
• LogD (pH = 7.4): 3.612081
• Log P: 3.612081
• 摩尔折射率: 122.2266 cm^3
• 极化性: 49.515835 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 8
• 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