2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(dimethylcarbamoyl)methyl]-N-methylacetamide

• ChemBase编号: 219020
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: O=C(N(CC(=O)N(C)C)C)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H22N2O5/c1-11-10-26-16-8-17-14(6-13(11)16)12(2)15(20(25)27-17)7-18(23)22(5)9-19(24)21(3)4/h6,8,10H,7,9H2,1-5H3
• InChIKey: DSNWLJNNLZUXIY-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-[(dimethylcarbamoyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(dimethylcarbamoyl)methyl]-N-methylacetamide

登记号

• PubChem SID: 164274930
• PubChem CID: 16408947

理论计算性质

• Acid pKa: 14.68571
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0339787
• LogD (pH = 7.4): 1.0339787
• Log P: 1.0339787
• 摩尔折射率: 99.6522 cm^3
• 极化性: 38.99818 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4
• 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