N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 347734
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N3O3S/c1-12-14-4-2-3-5-15(14)18(24)21(20-12)10-17(23)19-16(11-22)13-6-8-25-9-7-13/h2-5,13,16,22H,6-11H2,1H3,(H,19,23)
• InChIKey: OOFDDUNVZRSZKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63635296
• LogD (pH = 7.4): 0.6363528
• Log P: 0.63635296
• 摩尔折射率: 98.9301 cm^3
• 极化性: 37.589516 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.14
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5