1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 729569
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C13H20N2O4/c1-9-11(14-10(2)19-9)12(17)15-6-3-4-13(18,8-16)5-7-15/h16,18H,3-8H2,1-2H3
• InChIKey: MISYRBPLFHFKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0093051
• LogD (pH = 7.4): -1.0093052
• Log P: -1.009305
• 摩尔折射率: 69.4084 cm^3
• 极化性: 26.191578 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.48
• LOG S: -0.35
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2