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

• ChemBase编号: 387647
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H21N5O4/c1-12-13-6-4-5-7-14(13)18(25)23(20-12)11-17(24)22(2)10-16-19-15(21-27-16)8-9-26-3/h4-7H,8-11H2,1-3H3
• InChIKey: YQSKCECFLMKFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.565169
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5005231
• LogD (pH = 7.4): 0.5005231
• Log P: 0.5005231
• 摩尔折射率: 98.9261 cm^3
• 极化性: 36.351418 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.93
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7