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

• ChemBase编号: 603807
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(c2nc(no2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13(2)18-22-19(28-23-18)14-7-9-24(10-8-14)17(26)12-25-20(27)16-6-4-3-5-15(16)11-21-25/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: UJEBVUGYQKRVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614733
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4951193
• LogD (pH = 7.4): 2.4951193
• Log P: 2.4951193
• 摩尔折射率: 105.4532 cm^3
• 极化性: 38.565983 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: 1.18
• LOG S: -2.99
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4