N-{4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}-2-methylpropanamide

• ChemBase编号: 771796
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1nc(c2ccc(NC(=O)C(C)C)cc2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C21H21N3O2/c1-14(2)21(25)22-16-10-8-15(9-11-16)18-12-13-19(24-23-18)17-6-4-5-7-20(17)26-3/h4-14H,1-3H3,(H,22,25)
• InChIKey: YQKWOGPXRFIHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}-2-methylpropanamide
• 别名: N-{4-[6-(2-methoxyphenyl)pyridazin-3-yl]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.697871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1654687
• LogD (pH = 7.4): 4.1655154
• Log P: 4.165516
• 摩尔折射率: 103.8204 cm^3
• 极化性: 41.605026 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5