3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase编号: 220505
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1ccc(cc1)OC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C27H31NO6/c1-16-19(10-11-23(29)28-15-17-6-8-18(31-4)9-7-17)26(30)33-25-20-12-13-27(2,3)34-21(20)14-22(32-5)24(16)25/h6-9,14H,10-13,15H2,1-5H3,(H,28,29)
• InChIKey: JTWCCVUYGCKMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164276415
• PubChem CID: 17572306

理论计算性质

• Acid pKa: 14.901845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8970017
• LogD (pH = 7.4): 3.897002
• Log P: 3.897002
• 摩尔折射率: 128.7438 cm^3
• 极化性: 49.828835 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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