N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 213396
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N2O5/c1-14-17(4)30-22-16(3)23-19(12-18(14)22)15(2)20(24(28)31-23)13-21(27)25-6-5-7-26-8-10-29-11-9-26/h12H,5-11,13H2,1-4H3,(H,25,27)
• InChIKey: DZYJAXYQUQITEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164269306
• PubChem CID: 4967205

理论计算性质

• Acid pKa: 14.764686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7518326
• LogD (pH = 7.4): 2.1183348
• Log P: 2.2649963
• 摩尔折射率: 119.2052 cm^3
• 极化性: 46.480404 Å^3
• 极化表面积: 81.01 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