N-(2-methoxyethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 444244
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1nccs1
• InChI: InChI=1S/C18H20N4O3S/c1-13-14-5-3-4-6-15(14)18(24)22(20-13)12-17(23)21(8-9-25-2)11-16-19-7-10-26-16/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: QKAIDHQCDOEWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(4-methyl-1-oxophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.523395
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58636624
• LogD (pH = 7.4): 0.5865574
• Log P: 0.58655983
• 摩尔折射率: 98.7847 cm^3
• 极化性: 37.214222 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7