N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 338366
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)ccc(=O)[nH]1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H16N4O3/c1-12-5-2-3-7-15(12)25-18-13(6-4-10-19-18)11-20-17(24)14-8-9-16(23)22-21-14/h2-10H,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: MMVQHFLSINSXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.69709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.194307
• LogD (pH = 7.4): 2.19246
• Log P: 2.1943967
• 摩尔折射率: 93.0024 cm^3
• 极化性: 34.762863 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.73
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5