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

• ChemBase编号: 488378
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1c(=O)n(ncc1N(C)C)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H21N3O3/c1-12-5-6-14(15(9-12)21-4)22-8-7-19-16(20)10-13(11-17-19)18(2)3/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: JMTAQJSNNMJCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6021256
• LogD (pH = 7.4): 1.6021261
• Log P: 1.6021261
• 摩尔折射率: 86.6084 cm^3
• 极化性: 32.134365 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.94
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6