N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase编号: 754556
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1nc(Cl)ccc1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H22ClN3O3/c1-3-4-10-21(12-14-6-5-7-15(11-14)25-2)18(24)13-22-17(23)9-8-16(19)20-22/h5-9,11H,3-4,10,12-13H2,1-2H3
• InChIKey: QUOXLMAGJXRRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(3-chloro-6-oxopyridazin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
• 别名: N-butyl-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.568227
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.371743
• LogD (pH = 7.4): 2.371743
• Log P: 2.371743
• 摩尔折射率: 98.2911 cm^3
• 极化性: 37.154137 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8