2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide

• ChemBase编号: 461039
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(c(onc1C)C)CC(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H23N3O3/c1-10-12(11(2)20-17-10)8-13(18)16-9-14(19)4-3-6-15-7-5-14/h15,19H,3-9H2,1-2H3,(H,16,18)
• InChIKey: ZSDKVZUHFFDIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[(4-hydroxy-4-azepanyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.289243
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0889997
• LogD (pH = 7.4): -3.2399888
• Log P: -0.882008
• 摩尔折射率: 76.2506 cm^3
• 极化性: 29.076284 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -1.68
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4