N-[3-(propan-2-yloxy)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214401
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCOC(C)C
• InChI: InChI=1S/C23H31NO5/c1-14(2)27-10-6-9-24-21(25)12-18-15(3)17-11-16-7-8-23(4,5)29-19(16)13-20(17)28-22(18)26/h11,13-14H,6-10,12H2,1-5H3,(H,24,25)
• InChIKey: SENWMJSSEARYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yloxy)propyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270311
• PubChem CID: 4869950

理论计算性质

• Acid pKa: 14.762663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8296697
• LogD (pH = 7.4): 2.82967
• Log P: 2.82967
• 摩尔折射率: 111.6801 cm^3
• 极化性: 43.258198 Å^3
• 极化表面积: 73.86 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