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

• ChemBase编号: 831580
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N5O3/c1-24(12-16-10-18(23-28-16)14-6-8-21-9-7-14)19(26)13-25-20(27)17-5-3-2-4-15(17)11-22-25/h2-11H,12-13H2,1H3
• InChIKey: XHGJBMBEGYKKSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.581581
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1515871
• LogD (pH = 7.4): 1.15632
• Log P: 1.1563808
• 摩尔折射率: 103.3138 cm^3
• 极化性: 39.201088 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.02
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5