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

• ChemBase编号: 493749
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13(2)18-10-16(22-27-18)17-8-5-9-23(17)19(25)12-24-20(26)15-7-4-3-6-14(15)11-21-24/h3-4,6-7,10-11,13,17H,5,8-9,12H2,1-2H3
• InChIKey: YQZMUZLIHSIMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2072577
• LogD (pH = 7.4): 2.2072585
• Log P: 2.2072585
• 摩尔折射率: 101.7384 cm^3
• 极化性: 37.57528 Å^3
• 极化表面积: 79.01 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: 1.52
• LOG S: -3.17
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4