6-(3,5-dichloro-4-methylbenzoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 853870
• 分子式: C16H14Cl2N2O
• 平均质量: 321.20116
• 单一同位素质量: 320.04831844
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C16H14Cl2N2O/c1-10-13(17)7-12(8-14(10)18)16(21)20-6-4-15-11(9-20)3-2-5-19-15/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: RXEQZQLPEYGXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dichloro-4-methylbenzoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-(3,5-dichloro-4-methylbenzoyl)-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-(3,5-dichloro-4-methylbenzoyl)-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): 3.5464346
• LogD (pH = 7.4): 3.5689662
• Log P: 3.5692616
• 摩尔折射率: 84.7681 cm^3
• 极化性: 32.17429 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.72
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1