2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 506436
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-16-5-6-18(19(13-16)26-3)27-12-11-24-20(25)14-17(15-21-24)23-8-4-7-22(2)9-10-23/h5-6,13-15H,4,7-12H2,1-3H3
• InChIKey: HAMUWNGDNKOUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6205803
• LogD (pH = 7.4): 0.02894931
• Log P: 1.5092055
• 摩尔折射率: 107.5239 cm^3
• 极化性: 40.29237 Å^3
• 极化表面积: 57.61 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.06
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6