N,N-bis(2-hydroxyethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218453
• 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)cc1OC(CCc1c2)(C)C)C)CC(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)CCO
• InChI: InChI=1S/C21H27NO6/c1-13-15-10-14-4-5-21(2,3)28-17(14)12-18(15)27-20(26)16(13)11-19(25)22(6-8-23)7-9-24/h10,12,23-24H,4-9,11H2,1-3H3
• InChIKey: QJQCXSUDISMNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274363
• PubChem CID: 16408416

理论计算性质

• Acid pKa: 14.605757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88677466
• LogD (pH = 7.4): 0.88677466
• Log P: 0.8867747
• 摩尔折射率: 104.0851 cm^3
• 极化性: 40.159035 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6
• 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