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

• ChemBase编号: 206806
• 分子式: C30H31NO4
• 平均质量: 469.57144
• 单一同位素质量: 469.22530848
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C30H31NO4/c1-4-5-15-33-25-13-11-24(12-14-25)31-18-23-17-26-20(2)27(16-22-9-7-6-8-10-22)30(32)35-29(26)21(3)28(23)34-19-31/h6-14,17H,4-5,15-16,18-19H2,1-3H3
• InChIKey: KPGQWLVMLXFROH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262716
• PubChem CID: 1777250

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.349748
• LogD (pH = 7.4): 7.349748
• Log P: 7.349748
• 摩尔折射率: 138.6066 cm^3
• 极化性: 53.148865 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