2-(2,3-dihydro-1H-inden-1-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one

• ChemBase编号: 425900
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H20N2O/c22-19(12-15-8-7-14-4-1-2-6-17(14)15)21-11-9-18-16(13-21)5-3-10-20-18/h1-6,10,15H,7-9,11-13H2
• InChIKey: ZTZPORZKKKIYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
• 别名: 6-(2,3-dihydro-1H-inden-1-ylacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5863688
• LogD (pH = 7.4): 2.608904
• Log P: 2.6091995
• 摩尔折射率: 86.5573 cm^3
• 极化性: 33.431404 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.44
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2