3-(4-tert-butylphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase编号: 206166
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H27NO3/c1-14-15(2)23(26)28-22-16(3)21-17(11-20(14)22)12-25(13-27-21)19-9-7-18(8-10-19)24(4,5)6/h7-11H,12-13H2,1-6H3
• InChIKey: BHGVGFAIWXNFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylphenyl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC传统名: 3-(4-tert-butylphenyl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

登记号

• PubChem SID: 164262076
• PubChem CID: 1806997

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.150204
• LogD (pH = 7.4): 6.150204
• Log P: 6.150204
• 摩尔折射率: 112.2397 cm^3
• 极化性: 42.795868 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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