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

• ChemBase编号: 212284
• 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)NCCCN1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H30N2O5/c1-15-14-30-22-17(3)23-20(13-19(15)22)16(2)18(24(28)31-23)5-6-21(27)25-7-4-8-26-9-11-29-12-10-26/h13-14H,4-12H2,1-3H3,(H,25,27)
• InChIKey: PFJYOZMBJAREMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268194
• PubChem CID: 4964560

理论计算性质

• Acid pKa: 15.344274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.996839
• LogD (pH = 7.4): 2.363342
• Log P: 2.5100038
• 摩尔折射率: 118.6565 cm^3
• 极化性: 46.558445 Å^3
• 极化表面积: 81.01 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