2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 550862
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H21N5O4/c1-12-13-5-2-3-6-14(13)19(26)24(22-12)11-17(25)20-9-8-16-21-18(28-23-16)15-7-4-10-27-15/h2-3,5-6,15H,4,7-11H2,1H3,(H,20,25)
• InChIKey: QBWGBRARPDOWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.480107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8147214
• LogD (pH = 7.4): 0.8147214
• Log P: 0.8147214
• 摩尔折射率: 101.3157 cm^3
• 极化性: 37.54126 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.36
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 6