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

• ChemBase编号: 214567
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCOC(C)C
• InChI: InChI=1S/C23H31NO6/c1-14(2)27-10-6-9-24-19(25)13-28-18-12-17-16(7-8-23(4,5)30-17)22-21(18)15(3)11-20(26)29-22/h11-12,14H,6-10,13H2,1-5H3,(H,24,25)
• InChIKey: ZSOOAWHDPYKSMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270477
• PubChem CID: 4967848

理论计算性质

• Acid pKa: 14.898154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6301045
• LogD (pH = 7.4): 2.6301045
• Log P: 2.6301045
• 摩尔折射率: 113.6044 cm^3
• 极化性: 43.956615 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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