2-(2,3-dihydro-1-benzofuran-6-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 227833
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: N1(C(=O)Cc2cc3OCCc3cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C19H19NO2/c21-19(12-14-5-6-16-8-10-22-18(16)11-14)20-9-7-15-3-1-2-4-17(15)13-20/h1-6,11H,7-10,12-13H2
• InChIKey: NKOGEMQNCWXUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-6-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

登记号

• PubChem SID: 164283743
• PubChem CID: 71754951

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8979824
• LogD (pH = 7.4): 2.8979826
• Log P: 2.8979826
• 摩尔折射率: 86.6762 cm^3
• 极化性: 33.15807 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds