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

• ChemBase编号: 223548
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCOC(C)C
• InChI: InChI=1S/C22H27NO5/c1-12(2)26-8-6-7-23-21(24)10-18-14(4)17-9-16-13(3)15(5)27-19(16)11-20(17)28-22(18)25/h9,11-12H,6-8,10H2,1-5H3,(H,23,24)
• InChIKey: YCPBDVLUOXTLDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279458
• PubChem CID: 49652311

理论计算性质

• Acid pKa: 14.745761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6778383
• LogD (pH = 7.4): 2.6778383
• Log P: 2.6778383
• 摩尔折射率: 107.2813 cm^3
• 极化性: 42.073696 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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