N-[4-(2-hydroxyethyl)phenyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 218431
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H27NO5/c1-16(2)15-30-20-8-9-21-17(3)22(25(29)31-23(21)14-20)10-11-24(28)26-19-6-4-18(5-7-19)12-13-27/h4-9,14,27H,1,10-13,15H2,2-3H3,(H,26,28)
• InChIKey: UPIQVOYETSZLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxyethyl)phenyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[4-(2-hydroxyethyl)phenyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164274341
• PubChem CID: 16408396

理论计算性质

• Acid pKa: 14.397528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8197534
• LogD (pH = 7.4): 3.8197534
• Log P: 3.8197534
• 摩尔折射率: 120.8112 cm^3
• 极化性: 45.87773 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 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