5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219752
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCOCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCOCC1)c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-13-15(11-18(24)23-7-9-27-10-8-23)21(25)28-20-14-5-6-22(2,3)29-16(14)12-17(26-4)19(13)20/h12H,5-11H2,1-4H3
• InChIKey: BBMBEBLOCBQEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 5-methoxy-4,8,8-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275662
• PubChem CID: 16409643

理论计算性质

• Acid pKa: 14.618227
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8908069
• LogD (pH = 7.4): 1.890807
• Log P: 1.890807
• 摩尔折射率: 107.0382 cm^3
• 极化性: 41.402782 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 3
• 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