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

• ChemBase编号: 204879
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCC
• InChI: InChI=1S/C26H29NO5/c1-4-6-12-30-26(29)18-8-10-21(11-9-18)27-15-20-13-22-19(7-5-2)14-23(28)32-25(22)17(3)24(20)31-16-27/h8-11,13-14H,4-7,12,15-16H2,1-3H3
• InChIKey: AJITUMZSQXXZQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260789
• PubChem CID: 1771217

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4261107
• LogD (pH = 7.4): 6.4261107
• Log P: 6.4261107
• 摩尔折射率: 124.3176 cm^3
• 极化性: 47.290005 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 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