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

• ChemBase编号: 206118
• 分子式: C21H20ClNO3
• 平均质量: 369.8414
• 单一同位素质量: 369.11317119
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C21H20ClNO3/c1-12-13(2)21(24)26-20-14(3)19-16(8-17(12)20)10-23(11-25-19)9-15-6-4-5-7-18(15)22/h4-8H,9-11H2,1-3H3
• InChIKey: OWDNJHVFCUWKPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262028
• PubChem CID: 1806850

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0231333
• LogD (pH = 7.4): 5.0422955
• Log P: 5.0425453
• 摩尔折射率: 102.4927 cm^3
• 极化性: 39.596497 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