1-[2-methyl-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 484113
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2Cc3c(CC2)nccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H20N4O2/c1-13-4-5-14(11-17(13)23-10-8-21-19(23)25)18(24)22-9-6-16-15(12-22)3-2-7-20-16/h2-5,7,11H,6,8-10,12H2,1H3,(H,21,25)
• InChIKey: QNGLUKBKYZDSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-[5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-2-methylphenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1587274
• LogD (pH = 7.4): 1.1812587
• Log P: 1.1815543
• 摩尔折射率: 94.7418 cm^3
• 极化性: 35.545387 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2