N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 219237
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](C(C)C)CO)cc2)c1ccc(cc1)OC
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO6/c1-14(2)20(11-25)24-22(26)13-29-17-8-9-18-21(10-17)30-12-19(23(18)27)15-4-6-16(28-3)7-5-15/h4-10,12,14,20,25H,11,13H2,1-3H3,(H,24,26)/t20-/m1/s1
• InChIKey: JQUHOPYMJDROBX-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164275147
• PubChem CID: 16409151

理论计算性质

• Acid pKa: 13.025792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5309107
• LogD (pH = 7.4): 2.53091
• Log P: 2.5309107
• 摩尔折射率: 111.1768 cm^3
• 极化性: 43.19677 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 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