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

• ChemBase编号: 213867
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCC1CCCO1
• InChI: InChI=1S/C22H27NO6/c1-13-9-19(25)28-21-15-6-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(24)23-11-14-5-4-8-26-14/h9-10,14H,4-8,11-12H2,1-3H3,(H,23,24)
• InChIKey: XMOFQBKJXNENKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269777
• PubChem CID: 4869051

理论计算性质

• Acid pKa: 14.677793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2623262
• LogD (pH = 7.4): 2.2623262
• Log P: 2.2623262
• 摩尔折射率: 106.7828 cm^3
• 极化性: 41.402626 Å^3
• 极化表面积: 83.09 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