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

• ChemBase编号: 205639
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H25NO5/c1-5-10-28-24(27)17-6-8-19(9-7-17)25-12-18-11-20-14(2)15(3)23(26)30-22(20)16(4)21(18)29-13-25/h6-9,11H,5,10,12-13H2,1-4H3
• InChIKey: FLOZBOFIMZBDJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261549
• PubChem CID: 1774418

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.487955
• LogD (pH = 7.4): 5.487955
• Log P: 5.487955
• 摩尔折射率: 114.8717 cm^3
• 极化性: 43.610283 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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