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

• ChemBase编号: 204760
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H22ClNO3/c1-13-14(2)22(25)27-21-15(3)20-17(10-19(13)21)11-24(12-26-20)9-8-16-4-6-18(23)7-5-16/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: WDNRGUIMKTVINK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260670
• PubChem CID: 1770283

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.981819
• LogD (pH = 7.4): 5.3245006
• Log P: 5.331207
• 摩尔折射率: 107.2477 cm^3
• 极化性: 41.356148 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 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