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

• ChemBase编号: 211226
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C21H26N2O4/c1-12-11-26-19-14(3)20-16(9-15(12)19)13(2)17(21(25)27-20)10-18(24)22-7-6-8-23(4)5/h9,11H,6-8,10H2,1-5H3,(H,22,24)
• InChIKey: QXVYOANZMIIOCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267136
• PubChem CID: 4837872

理论计算性质

• Acid pKa: 14.794877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0399169
• LogD (pH = 7.4): 0.391282
• Log P: 2.2839355
• 摩尔折射率: 104.981 cm^3
• 极化性: 41.067993 Å^3
• 极化表面积: 71.78 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