N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 483535
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCCc1c(ncs1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-11(16-13-6-3-4-7-14(13)18(24)22-21-16)17(23)19-9-5-8-15-12(2)20-10-25-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,19,23)(H,22,24)
• InChIKey: LRFFQUDNIMRRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0669503
• LogD (pH = 7.4): 2.067196
• Log P: 2.0672877
• 摩尔折射率: 97.3404 cm^3
• 极化性: 36.406532 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.86
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6