2-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 463840
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O4/c1-28-10-8-17-22-19(29-23-17)15-6-4-9-24(12-15)18(26)13-25-20(27)16-7-3-2-5-14(16)11-21-25/h2-3,5,7,11,15H,4,6,8-10,12-13H2,1H3
• InChIKey: YRDBOUINCOEVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608013
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.416638
• LogD (pH = 7.4): 1.416638
• Log P: 1.416638
• 摩尔折射率: 107.2506 cm^3
• 极化性: 39.297062 Å^3
• 极化表面积: 101.13 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: 0
• Log P: 0.36
• LOG S: -2.4
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 6