N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 223019
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCCO2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H27NO7/c1-15-11-23(29)33-25-17-7-8-26(2,3)34-19(17)13-21(24(15)25)32-14-22(28)27-16-5-6-18-20(12-16)31-10-4-9-30-18/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,27,28)
• InChIKey: OCTULQVYSRXFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164278929
• PubChem CID: 45490640

理论计算性质

• Acid pKa: 12.60679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.434398
• LogD (pH = 7.4): 3.4343953
• Log P: 3.434398
• 摩尔折射率: 125.9093 cm^3
• 极化性: 47.958263 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 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