1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 552945
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C2N(C(=O)CN3C(=O)CCCCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1CCCCCC1=O
• InChI: InChI=1S/C17H25N3O3/c1-12-17(13(2)23-18-12)14-7-6-10-20(14)16(22)11-19-9-5-3-4-8-15(19)21/h14H,3-11H2,1-2H3
• InChIKey: VKKLXUWENLCMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.396667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53707105
• LogD (pH = 7.4): 0.537111
• Log P: 0.53711146
• 摩尔折射率: 87.0638 cm^3
• 极化性: 32.938297 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.57
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3