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

• ChemBase编号: 204562
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)CCCC)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C29H29NO4/c1-4-5-6-20-7-11-23(12-8-20)30-17-22-15-26-25(21-9-13-24(32-3)14-10-21)16-27(31)34-29(26)19(2)28(22)33-18-30/h7-16H,4-6,17-18H2,1-3H3
• InChIKey: XPCAGRJDSFEVQI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260472
• PubChem CID: 1769066

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.0328574
• LogD (pH = 7.4): 7.0328574
• Log P: 7.0328574
• 摩尔折射率: 143.7948 cm^3
• 极化性: 51.21748 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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