2-({3-[(dimethylamino)methyl]phenyl}formamido)-N-hydroxybutanamide

• ChemBase编号: 579970
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: C(=O)(NC(C(=O)NO)CC)c1cc(CN(C)C)ccc1
• Canonical SMILES: CCC(C(=O)NO)NC(=O)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C14H21N3O3/c1-4-12(14(19)16-20)15-13(18)11-7-5-6-10(8-11)9-17(2)3/h5-8,12,20H,4,9H2,1-3H3,(H,15,18)(H,16,19)
• InChIKey: YVBCTSZNXLXLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(dimethylamino)methyl]phenyl}formamido)-N-hydroxybutanamide
• IUPAC传统名: 2-({3-[(dimethylamino)methyl]phenyl}formamido)-N-hydroxybutanamide
• 别名: 3-[(dimethylamino)methyl]-N-{1-[(hydroxyamino)carbonyl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.857248
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9550823
• LogD (pH = 7.4): -0.20173743
• Log P: 0.2196592
• 摩尔折射率: 77.2651 cm^3
• 极化性: 29.419584 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.4
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6