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

• ChemBase编号: 708990
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O4/c1-2-17-21-16(22-28-17)9-14-11-23(7-8-27-14)18(25)12-24-19(26)15-6-4-3-5-13(15)10-20-24/h3-6,10,14H,2,7-9,11-12H2,1H3
• InChIKey: XAWGEHBUPVVHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.567776
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3835351
• LogD (pH = 7.4): 1.3835351
• Log P: 1.3835351
• 摩尔折射率: 102.0255 cm^3
• 极化性: 37.469955 Å^3
• 极化表面积: 101.13 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: 7
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 5