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

• ChemBase编号: 220208
• 分子式: C22H29NO7
• 平均质量: 419.46816
• 单一同位素质量: 419.19440227
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)CCO
• InChI: InChI=1S/C22H29NO7/c1-13-15(11-18(26)23(7-9-24)8-10-25)21(27)29-20-14-5-6-22(2,3)30-16(14)12-17(28-4)19(13)20/h12,24-25H,5-11H2,1-4H3
• InChIKey: UQCQHQDRBJGREH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276118
• PubChem CID: 17572036

理论计算性质

• Acid pKa: 14.531517
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7291034
• LogD (pH = 7.4): 0.7291034
• Log P: 0.72910345
• 摩尔折射率: 110.5483 cm^3
• 极化性: 42.704205 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 7
• 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