N-[3-(1-hydroxyethyl)phenyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 219272
• 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)Nc1cc(C(O)C)ccc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1cccc(c1)C(O)C)c(=O)o2
• InChI: InChI=1S/C27H31NO6/c1-15-19(9-10-23(30)28-18-8-6-7-17(13-18)16(2)29)26(31)33-25-20-11-12-27(3,4)34-21(20)14-22(32-5)24(15)25/h6-8,13-14,16,29H,9-12H2,1-5H3,(H,28,30)
• InChIKey: QMOKCVZTFDJNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-hydroxyethyl)phenyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-[3-(1-hydroxyethyl)phenyl]-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164275182
• PubChem CID: 16409185

理论计算性质

• Acid pKa: 13.984148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9969938
• LogD (pH = 7.4): 3.9969935
• Log P: 3.9969938
• 摩尔折射率: 130.4611 cm^3
• 极化性: 49.758373 Å^3
• 极化表面积: 94.09 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