methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

• ChemBase编号: 216505
• 分子式: C23H21NO7
• 平均质量: 423.41534
• 单一同位素质量: 423.13180202
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO7/c1-13-15-4-6-18-17(22(15)31-23(26)16(13)8-21(25)27-2)10-24(11-28-18)9-14-3-5-19-20(7-14)30-12-29-19/h3-7H,8-12H2,1-2H3
• InChIKey: DPYPWVAZZKVNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate
• IUPAC传统名: methyl 2-[9-(2H-1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-3-yl]acetate

登记号

• PubChem SID: 164272415
• PubChem CID: 4913777

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8013365
• LogD (pH = 7.4): 2.818313
• Log P: 2.8185337
• 摩尔折射率: 109.4491 cm^3
• 极化性: 42.92382 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5
• 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