N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 373873
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H16N4O2S/c1-10-17-11(9-23-10)8-19(2)16(22)14-12-6-4-5-7-13(12)15(21)20(3)18-14/h4-7,9H,8H2,1-3H3
• InChIKey: HBPBGGIGHRBETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxophthalazine-1-carboxamide
• 别名: N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2455344
• LogD (pH = 7.4): 1.246504
• Log P: 1.2465163
• 摩尔折射率: 88.043 cm^3
• 极化性: 32.736294 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -3.29
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3