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

• ChemBase编号: 216578
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc2c(c(c(=O)o1)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccco1
• InChI: InChI=1S/C20H19NO6/c1-12-14-5-6-17-16(10-21(11-26-17)9-13-4-3-7-25-13)19(14)27-20(23)15(12)8-18(22)24-2/h3-7H,8-11H2,1-2H3
• InChIKey: FCVHQMAHORAAKT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272488
• PubChem CID: 4913779

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2361672
• LogD (pH = 7.4): 2.2552974
• Log P: 2.2555468
• 摩尔折射率: 96.0731 cm^3
• 极化性: 37.325127 Å^3
• 极化表面积: 78.21 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