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

• ChemBase编号: 219774
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-13-10-27-18-9-19-16(7-15(13)18)14(2)17(21(26)28-19)8-20(25)23-11-22(3,4)12-24(5)6/h7,9-10H,8,11-12H2,1-6H3,(H,23,25)
• InChIKey: ZKNBJCVJUZMBFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275684
• PubChem CID: 16409666

理论计算性质

• Acid pKa: 14.791852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58877164
• LogD (pH = 7.4): 0.8287946
• Log P: 2.7421892
• 摩尔折射率: 108.6991 cm^3
• 极化性: 42.98628 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