N-(2-hydroxyethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 217709
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C19H23NO6/c1-11-8-16(23)25-18-12-4-5-19(2,3)26-13(12)9-14(17(11)18)24-10-15(22)20-6-7-21/h8-9,21H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: SHUPUTANQMKXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164273619
• PubChem CID: 16407706

理论计算性质

• Acid pKa: 14.555088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1536353
• LogD (pH = 7.4): 1.1536353
• Log P: 1.1536353
• 摩尔折射率: 94.8204 cm^3
• 极化性: 36.551147 Å^3
• 极化表面积: 94.09 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