methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-4-methylpentanoate

• ChemBase编号: 184401
• 分子式: C27H29NO7
• 平均质量: 479.52166
• 单一同位素质量: 479.19440227
• SMILES: c1(c(=O)c2c(c3CN([C@@H](C(=O)OC)CC(C)C)COc3cc2)oc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@H](N1COc2c(C1)c1oc(C)c(c(=O)c1cc2)c1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C27H29NO7/c1-15(2)11-20(27(30)31-4)28-13-19-21(34-14-28)8-6-18-25(29)24(16(3)35-26(18)19)17-5-7-22-23(12-17)33-10-9-32-22/h5-8,12,15,20H,9-11,13-14H2,1-4H3/t20-/m1/s1
• InChIKey: QEZBSDQIGAUEBH-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-4-methylpentanoate

登记号

• PubChem SID: 164240311
• PubChem CID: 1779218

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.221538
• LogD (pH = 7.4): 4.221823
• Log P: 4.221827
• 摩尔折射率: 129.3843 cm^3
• 极化性: 50.246918 Å^3
• 极化表面积: 83.53 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