N-[3-(dimethylamino)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 213965
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCN(C)C)C)C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-12-9-16-19(20-18(12)13(2)11-26-20)14(3)15(21(25)27-16)10-17(24)22-7-6-8-23(4)5/h9,11H,6-8,10H2,1-5H3,(H,22,24)
• InChIKey: CNANNAXMHRGMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164269875
• PubChem CID: 4869219

理论计算性质

• Acid pKa: 14.716548
• 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: 41.068573 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