methyl 4-{6-butyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 205474
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H25NO5/c1-4-5-6-17-12-21(26)30-23-15(2)22-18(11-20(17)23)13-25(14-29-22)19-9-7-16(8-10-19)24(27)28-3/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: ARRLKWJIJKTFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{6-butyl-10-methyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: methyl 4-{6-butyl-10-methyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164261384
• PubChem CID: 1773403

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.54678
• LogD (pH = 7.4): 5.54678
• Log P: 5.54678
• 摩尔折射率: 115.045 cm^3
• 极化性: 43.610428 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds