6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 818719
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc(=O)n(n1)C)OC
• InChI: InChI=1S/C18H21N3O4/c1-20-17(22)7-5-15(19-20)18(23)21-9-8-12(11-21)14-10-13(24-2)4-6-16(14)25-3/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: OUPKEBQNNHBWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1160138
• LogD (pH = 7.4): 1.1160139
• Log P: 1.1160139
• 摩尔折射率: 93.7786 cm^3
• 极化性: 35.258442 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4