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

• ChemBase编号: 211071
• 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)CC(=O)NCCCN1CCOCC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCCN1CCOCC1
• InChI: InChI=1S/C23H28N2O5/c1-14-13-29-21-16(3)22-18(11-17(14)21)15(2)19(23(27)30-22)12-20(26)24-5-4-6-25-7-9-28-10-8-25/h11,13H,4-10,12H2,1-3H3,(H,24,26)
• InChIKey: KVCRMGBMAGQILF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266981
• PubChem CID: 4837488

理论计算性质

• Acid pKa: 14.779857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5522713
• LogD (pH = 7.4): 1.9187733
• Log P: 2.065435
• 摩尔折射率: 114.0555 cm^3
• 极化性: 44.71812 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