3-methyl-4-oxo-N-(thiolan-3-yl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 597296
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NC1CSCC1
• InChI: InChI=1S/C14H15N3O2S/c1-17-14(19)11-5-3-2-4-10(11)12(16-17)13(18)15-9-6-7-20-8-9/h2-5,9H,6-8H2,1H3,(H,15,18)
• InChIKey: ZRDIWGANXPQBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-(thiolan-3-yl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-(thiolan-3-yl)phthalazine-1-carboxamide
• 别名: 3-methyl-4-oxo-N-(tetrahydro-3-thienyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.616709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0718307
• LogD (pH = 7.4): 1.0718305
• Log P: 1.0718307
• 摩尔折射率: 79.1485 cm^3
• 极化性: 29.596739 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.33
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2