2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide

• ChemBase编号: 419372
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C18H20ClN3O3/c1-3-6-14-7-4-5-8-15(14)25-12-11-21(2)18(24)13-22-17(23)10-9-16(19)20-22/h3-5,7-10H,1,6,11-13H2,2H3
• InChIKey: ARJSHRGXDZEGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-methyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.624096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2236624
• LogD (pH = 7.4): 2.2236624
• Log P: 2.2236624
• 摩尔折射率: 98.1812 cm^3
• 极化性: 36.909367 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: 1.34
• LOG S: -2.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8