2-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 471155
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cn1nc(C)c(cc1=O)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-13-9-19(24)23(21-14(13)2)12-20(25)22-8-7-15(11-22)17-10-16(26-3)5-6-18(17)27-4/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: ZWAMKOLCTZAIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.609473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0299535
• LogD (pH = 7.4): 1.0299535
• Log P: 1.0299535
• 摩尔折射率: 102.4254 cm^3
• 极化性: 38.928577 Å^3
• 极化表面积: 71.44 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5