2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 757984
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1[C@H](c2nc(no2)CC)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-3-16-20-18(27-22-16)15-9-6-10-23(15)17(25)11-24-19(26)14-8-5-4-7-13(14)12(2)21-24/h4-5,7-8,15H,3,6,9-11H2,1-2H3/t15-/m0/s1
• InChIKey: OXZDFIJDIDLAFE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.499736
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7380676
• LogD (pH = 7.4): 1.7380676
• Log P: 1.7380676
• 摩尔折射率: 99.6865 cm^3
• 极化性: 36.733284 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4