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

• ChemBase编号: 205213
• 分子式: C28H26FNO3
• 平均质量: 443.5093432
• 单一同位素质量: 443.18967192
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H26FNO3/c1-18-24-15-22-16-30(12-11-21-9-6-10-23(29)13-21)17-32-26(22)19(2)27(24)33-28(31)25(18)14-20-7-4-3-5-8-20/h3-10,13,15H,11-12,14,16-17H2,1-2H3
• InChIKey: CQHJSPAQTFSUJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261123
• PubChem CID: 1772295

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2640724
• LogD (pH = 7.4): 6.445358
• Log P: 6.4482365
• 摩尔折射率: 127.3553 cm^3
• 极化性: 48.741253 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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