2-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 741607
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cn2c(=O)c3c(cn2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12(2)17-21-18(27-22-17)15-8-5-9-23(15)16(25)11-24-19(26)14-7-4-3-6-13(14)10-20-24/h3-4,6-7,10,12,15H,5,8-9,11H2,1-2H3
• InChIKey: UFNNLXPKFQQARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500141
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5110826
• LogD (pH = 7.4): 2.5110826
• Log P: 2.5110826
• 摩尔折射率: 100.4422 cm^3
• 极化性: 36.733833 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: 0.87
• LOG S: -2.62
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4