N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 596456
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)C1=NNC(=O)CC1)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H18N4O3/c1-20-13-5-3-2-4-11(13)10(8-15(20)22)9-17-16(23)12-6-7-14(21)19-18-12/h2-5,10H,6-9H2,1H3,(H,17,23)(H,19,21)
• InChIKey: BZMZGVSYSZZUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21841611
• LogD (pH = 7.4): -0.21843779
• Log P: -0.2184158
• 摩尔折射率: 83.322 cm^3
• 极化性: 31.675045 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.08
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3