propyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase编号: 205357
• 分子式: C30H29NO5
• 平均质量: 483.55496
• 单一同位素质量: 483.20457303
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO5/c1-4-14-34-29(32)22-10-12-24(13-11-22)31-17-23-16-25-19(2)26(15-21-8-6-5-7-9-21)30(33)36-28(25)20(3)27(23)35-18-31/h5-13,16H,4,14-15,17-18H2,1-3H3
• InChIKey: YPFBYAZJYRJALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC传统名: propyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

登记号

• PubChem SID: 164261267
• PubChem CID: 1772839

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.0663276
• LogD (pH = 7.4): 7.0663276
• Log P: 7.0663276
• 摩尔折射率: 139.5677 cm^3
• 极化性: 53.19867 Å^3
• 极化表面积: 65.07 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