4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 399696
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1nccn1CCOC
• InChI: InChI=1S/C18H26N4O3/c1-3-4-15-13-16(20-25-15)18(23)22-8-5-14(6-9-22)17-19-7-10-21(17)11-12-24-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: CQPXRWIFKLOBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(5-propylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9668695
• LogD (pH = 7.4): 1.6097844
• Log P: 1.6392838
• 摩尔折射率: 95.4064 cm^3
• 极化性: 35.672226 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.01
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7