1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 360166
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1ncccc1O
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C12H15N3O3/c1-8-7-14-10(17)4-6-15(8)12(18)11-9(16)3-2-5-13-11/h2-3,5,8,16H,4,6-7H2,1H3,(H,14,17)
• InChIKey: QPROIBFIWKLSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(3-hydroxypyridin-2-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 7.5190473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15853915
• LogD (pH = 7.4): -0.07566773
• Log P: 0.1626304
• 摩尔折射率: 64.3345 cm^3
• 极化性: 24.478348 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.42
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1