3-[4-(benzyloxy)phenyl]-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 207304
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H29NO4/c1-3-4-10-22-16-27(31)34-29-20(2)28-23(15-26(22)29)17-30(19-33-28)24-11-13-25(14-12-24)32-18-21-8-6-5-7-9-21/h5-9,11-16H,3-4,10,17-19H2,1-2H3
• InChIKey: OQGCBKBQGUYBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)phenyl]-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-[4-(benzyloxy)phenyl]-6-butyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164263214
• PubChem CID: 1778654

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.110105
• LogD (pH = 7.4): 7.110105
• Log P: 7.110105
• 摩尔折射率: 134.0955 cm^3
• 极化性: 51.301537 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 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