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

• ChemBase编号: 211109
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCN1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H28N2O5/c1-14-13-29-21-16(3)22-19(12-18(14)21)15(2)17(23(27)30-22)4-5-20(26)24-6-7-25-8-10-28-11-9-25/h12-13H,4-11H2,1-3H3,(H,24,26)
• InChIKey: RPGMWZAXKRWPHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267019
• PubChem CID: 4837583

理论计算性质

• Acid pKa: 15.247987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6549547
• LogD (pH = 7.4): 2.4222631
• Log P: 2.450044
• 摩尔折射率: 113.7911 cm^3
• 极化性: 44.71819 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