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

• ChemBase编号: 211754
• 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)CCC(=O)NCCN1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C24H30N2O5/c1-14-17(4)30-22-16(3)23-20(13-19(14)22)15(2)18(24(28)31-23)5-6-21(27)25-7-8-26-9-11-29-12-10-26/h13H,5-12H2,1-4H3,(H,25,27)
• InChIKey: JMKKXEUWOPVHKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267664
• PubChem CID: 4839053

理论计算性质

• Acid pKa: 15.257248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.854516
• LogD (pH = 7.4): 2.6218243
• Log P: 2.6496053
• 摩尔折射率: 118.9408 cm^3
• 极化性: 46.480473 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