2-[2-(2,4-dimethylphenoxy)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 694176
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCOc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-14-5-6-17(15(2)11-14)23-10-9-21-18(22)12-16(13-19-21)20-7-3-4-8-20/h5-6,11-13H,3-4,7-10H2,1-2H3
• InChIKey: VBFUNBXCTMCISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-dimethylphenoxy)ethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2,4-dimethylphenoxy)ethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2,4-dimethylphenoxy)ethyl]-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6790154
• LogD (pH = 7.4): 2.6790164
• Log P: 2.6790164
• 摩尔折射率: 92.7274 cm^3
• 极化性: 34.322517 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5