2-(furan-2-yl)-5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 819131
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CCOC)C1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H23N5O3/c1-25-9-6-17-22-19(27-23-17)15-4-2-7-24(13-15)12-14-10-20-18(21-11-14)16-5-3-8-26-16/h3,5,8,10-11,15H,2,4,6-7,9,12-13H2,1H3
• InChIKey: QCRNRSAONWOYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22706598
• LogD (pH = 7.4): 1.5487804
• Log P: 2.2562213
• 摩尔折射率: 111.5432 cm^3
• 极化性: 38.32758 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.57
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7