N-(1-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 213936
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC(c1ccccc1)C
• InChI: InChI=1S/C25H27NO4/c1-15-19-12-18-10-11-25(3,4)30-21(18)14-22(19)29-24(28)20(15)13-23(27)26-16(2)17-8-6-5-7-9-17/h5-9,12,14,16H,10-11,13H2,1-4H3,(H,26,27)
• InChIKey: IPSOWELRKOENJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(1-phenylethyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164269846
• PubChem CID: 4869162

理论计算性质

• Acid pKa: 14.611456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.184351
• LogD (pH = 7.4): 4.184351
• Log P: 4.184351
• 摩尔折射率: 115.6352 cm^3
• 极化性: 44.780434 Å^3
• 极化表面积: 64.63 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