3-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one

• ChemBase编号: 194164
• 分子式: C20H17NO2
• 平均质量: 303.35448
• 单一同位素质量: 303.12592879
• SMILES: c1(C2=NC(Cc3c2cccc3)(C)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3
• InChIKey: OIMSGYTYUKJLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one
• IUPAC传统名: 3-(3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one

登记号

• PubChem SID: 164250074
• PubChem CID: 709474

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 4.0739217
• LogD (pH = 7.4): 4.097905
• Log P: 4.0982194
• 摩尔折射率: 90.7604 cm^3
• 极化性: 34.41752 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds