N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 732738
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-12(2)18-20-14(11-26-18)9-22(4)17(24)10-23-19(25)16-8-6-5-7-15(16)13(3)21-23/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: RVAHVLNRNZGVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0078332
• LogD (pH = 7.4): 2.0084202
• Log P: 2.0084276
• 摩尔折射率: 101.5341 cm^3
• 极化性: 38.24201 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5