N-(2-hydroxyethyl)-N-methyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 218153
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N(CCO)C
• Canonical SMILES: Cc1c(CCC(=O)N(CCO)C)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C20H23NO5/c1-11-13(3)25-17-10-18-16(9-15(11)17)12(2)14(20(24)26-18)5-6-19(23)21(4)7-8-22/h9-10,22H,5-8H2,1-4H3
• InChIKey: IYKUYRCFLIQQMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274063
• PubChem CID: 16408131

理论计算性质

• Acid pKa: 15.57485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8696133
• LogD (pH = 7.4): 1.8696139
• Log P: 1.8696139
• 摩尔折射率: 97.995 cm^3
• 极化性: 38.321953 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5
• 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