5-hydroxy-6-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 507607
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1nn(c2ccccc2)c(=O)cc1O
• InChI: InChI=1S/C17H19N3O5/c21-10-12-9-19(6-7-25-11-12)17(24)16-14(22)8-15(23)20(18-16)13-4-2-1-3-5-13/h1-5,8,12,21-22H,6-7,9-11H2
• InChIKey: PHAGVCMBGRVHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-hydroxy-6-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-2-phenylpyridazin-3-one
• 别名: 5-hydroxy-6-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-2-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 5.411112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2645189
• LogD (pH = 7.4): -1.8979204
• Log P: 0.083099596
• 摩尔折射率: 90.4138 cm^3
• 极化性: 34.029915 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.83
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 3