2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 651980
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(nc(sc1)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-10-18-13(9-22-10)14(20)16-6-7-19-15(21)12-5-3-2-4-11(12)8-17-19/h2-5,8-9H,6-7H2,1H3,(H,16,20)
• InChIKey: BFZIIMKCQQSRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.257307
• LogD (pH = 7.4): 1.25731
• Log P: 1.25731
• 摩尔折射率: 84.4154 cm^3
• 极化性: 30.720564 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.25
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4