N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide

• ChemBase编号: 722934
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C15H22N2O3/c1-3-7-14(19)15(20)17(13(4-2)11-18)10-12-8-5-6-9-16-12/h5-6,8-9,13,18H,3-4,7,10-11H2,1-2H3
• InChIKey: LUVAEVXMVWCHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-oxo-N-(pyridin-2-ylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.093516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6709985
• LogD (pH = 7.4): 1.6884288
• Log P: 1.688656
• 摩尔折射率: 76.0018 cm^3
• 极化性: 29.753742 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.47
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 8