N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 555492
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(C1CCS(=O)(=O)CC1)C
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)CC1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4S/c1-18(13-6-8-24(22,23)9-7-13)15(20)11-19-16(21)14-5-3-2-4-12(14)10-17-19/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: JVIFNQRXWOHHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.614431
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8279988
• LogD (pH = 7.4): -0.8279988
• Log P: -0.8279988
• 摩尔折射率: 90.6044 cm^3
• 极化性: 34.458763 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.21
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3