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

• ChemBase编号: 217923
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C28H32N2O6/c1-18-14-25(32)35-27-21-8-9-28(2,3)36-22(21)15-23(26(18)27)34-17-24(31)29-20-6-4-19(5-7-20)16-30-10-12-33-13-11-30/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,29,31)
• InChIKey: WYMWSGQRBUDAKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273833
• PubChem CID: 16407912

理论计算性质

• Acid pKa: 12.572442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2179842
• LogD (pH = 7.4): 3.4763367
• Log P: 3.584202
• 摩尔折射率: 137.7037 cm^3
• 极化性: 52.474895 Å^3
• 极化表面积: 86.33 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