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

• ChemBase编号: 211087
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-12-15(4)27-20-14(3)21-17(10-16(12)20)13(2)18(22(26)28-21)11-19(25)23-8-7-9-24(5)6/h10H,7-9,11H2,1-6H3,(H,23,25)
• InChIKey: MRVHRHPYFNVTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266997
• PubChem CID: 4837529

理论计算性质

• Acid pKa: 14.779019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8403555
• LogD (pH = 7.4): 0.5908433
• Log P: 2.483497
• 摩尔折射率: 110.1307 cm^3
• 极化性: 42.831455 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