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

• ChemBase编号: 751696
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1nc(sc1)CC)C
• Canonical SMILES: CCc1scc(n1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-14-19-11(9-24-14)8-18-16(22)10(2)15-12-6-4-5-7-13(12)17(23)21-20-15/h4-7,9-10H,3,8H2,1-2H3,(H,18,22)(H,21,23)
• InChIKey: JCCQTMXIQGIECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.041411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9745466
• LogD (pH = 7.4): 1.9752231
• Log P: 1.9753207
• 摩尔折射率: 92.0002 cm^3
• 极化性: 34.573616 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5