4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-oxazole-5-carbonyl)piperidine

• ChemBase编号: 426157
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2ocnc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ocnc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O5/c1-27-16-4-5-17(20(25)23-8-2-3-9-23)18(12-16)29-15-6-10-24(11-7-15)21(26)19-13-22-14-28-19/h4-5,12-15H,2-3,6-11H2,1H3
• InChIKey: IQIBLMWVCBQUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-oxazole-5-carbonyl)piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(1,3-oxazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33146036
• LogD (pH = 7.4): 0.3314606
• Log P: 0.3314606
• 摩尔折射率: 106.3769 cm^3
• 极化性: 39.97251 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.38
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5