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

• ChemBase编号: 205299
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H27NO4/c1-5-6-11-27-20-9-7-19(8-10-20)25-13-18-12-21-15(2)16(3)24(26)29-23(21)17(4)22(18)28-14-25/h7-10,12H,5-6,11,13-14H2,1-4H3
• InChIKey: KAMCFEXLEWHALE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261209
• PubChem CID: 1772629

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7713757
• LogD (pH = 7.4): 5.7713757
• Log P: 5.7713757
• 摩尔折射率: 113.9106 cm^3
• 极化性: 43.54451 Å^3
• 极化表面积: 48.0 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