1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine

• ChemBase编号: 640998
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-14-18(13-22-11-4-3-5-17(22)10-12-23-2)21-19(24-14)15-6-8-16(20)9-7-15/h6-9,17H,3-5,10-13H2,1-2H3
• InChIKey: MOVVIBMPDJGUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• 别名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81934255
• LogD (pH = 7.4): 2.5716562
• Log P: 3.6894996
• 摩尔折射率: 107.5651 cm^3
• 极化性: 38.273663 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.42
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5