3-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 863737
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CN1CCOC1=O
• InChI: InChI=1S/C18H26N4O3/c23-16(13-22-9-10-25-18(22)24)20-7-2-5-15(12-20)17-19-6-8-21(17)11-14-3-1-4-14/h6,8,14-15H,1-5,7,9-13H2
• InChIKey: XGCVXTLXSKDSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.381514
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19560996
• LogD (pH = 7.4): 0.8334656
• Log P: 0.8622492
• 摩尔折射率: 92.0915 cm^3
• 极化性: 35.658005 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5