2-(dimethylamino)-2-(4-methylphenyl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one

• ChemBase编号: 759071
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)Cc2c(CC1)nccc2
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)cccn2)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H23N3O/c1-14-6-8-15(9-7-14)18(21(2)3)19(23)22-12-10-17-16(13-22)5-4-11-20-17/h4-9,11,18H,10,12-13H2,1-3H3
• InChIKey: PHLMILQPIWMKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(dimethylamino)-2-(4-methylphenyl)ethanone
• 别名: 2-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40147686
• LogD (pH = 7.4): 2.0253942
• Log P: 2.3349257
• 摩尔折射率: 92.2749 cm^3
• 极化性: 35.687435 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3