N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(thian-4-yl)acetamide

• ChemBase编号: 512404
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-12-14-5-3-4-6-15(14)17(22)20(18-12)11-16(21)19(2)13-7-9-23-10-8-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: USNIFJBQIOBDRX-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-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.614266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0297632
• LogD (pH = 7.4): 1.0297632
• Log P: 1.0297632
• 摩尔折射率: 93.0463 cm^3
• 极化性: 35.111034 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.25
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3