N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 788915
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H18N4O2/c1-22(18(24)10-8-14-7-9-17(23)21-20-14)12-13-4-2-6-16-15(13)5-3-11-19-16/h2-7,9,11H,8,10,12H2,1H3,(H,21,23)
• InChIKey: XRGZTJXWJRWGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.049966
• Log P: 1.0505024
• 摩尔折射率: 91.4802 cm^3
• 极化性: 35.685913 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0324132

Provided by Chembridge

• Log P: 0.22
• LOG S: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1