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

• ChemBase编号: 220528
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C21H27NO6/c1-12-14(10-17(24)22(4)8-9-23)20(25)27-19-13-6-7-21(2,3)28-15(13)11-16(26-5)18(12)19/h11,23H,6-10H2,1-5H3
• InChIKey: YQWWSSVOZAHUSU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276438
• PubChem CID: 17572328

理论计算性质

• Acid pKa: 14.619788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4192054
• LogD (pH = 7.4): 1.4192054
• Log P: 1.4192054
• 摩尔折射率: 104.256 cm^3
• 极化性: 40.216557 Å^3
• 极化表面积: 85.3 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