2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-amine

• ChemBase编号: 422630
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(nc(c(o1)C)CN1CC(CCC1)CCN)c1c(C)cccc1
• Canonical SMILES: NCCC1CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H27N3O/c1-14-6-3-4-8-17(14)19-21-18(15(2)23-19)13-22-11-5-7-16(12-22)9-10-20/h3-4,6,8,16H,5,7,9-13,20H2,1-2H3
• InChIKey: OXBFYQSJTCHJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethanamine
• 别名: 2-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1142018
• LogD (pH = 7.4): -0.9388855
• Log P: 2.792106
• 摩尔折射率: 104.8812 cm^3
• 极化性: 37.193653 Å^3
• 极化表面积: 55.29 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: 1
• Log P: 3.06
• LOG S: -3.09
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 5