2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 474958
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c1-14-3-4-16(17(11-14)23-2)25-10-7-21-18(22)12-15(13-19-21)20-5-8-24-9-6-20/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: DVJVFSDQKOLZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-morpholin-4-ylpyridazin-3(2H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.3836257
• Log P: 1.3836257
• 摩尔折射率: 95.6829 cm^3
• 极化性: 35.801266 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3836253

Provided by Chembridge

• Log P: 1.98
• LOG S: -3.41
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0