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

• ChemBase编号: 614344
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-18(13-6-8-22-9-7-13)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: FKAWLLYKVASCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-oxophthalazin-2-yl)-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(1-oxophthalazin-2(1H)-yl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.614674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.184618
• LogD (pH = 7.4): 1.184618
• Log P: 1.184618
• 摩尔折射率: 89.2275 cm^3
• 极化性: 33.274395 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: 0.88
• LOG S: -2.27
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3