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

• ChemBase编号: 839004
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)N)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCC(CC1)N)OC
• InChI: InChI=1S/C18H25N3O3/c1-12-16(11-21-8-6-13(19)7-9-21)20-18(24-12)15-10-14(22-2)4-5-17(15)23-3/h4-5,10,13H,6-9,11,19H2,1-3H3
• InChIKey: LRGNXKJMXNOODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1354892
• LogD (pH = 7.4): -1.7170278
• Log P: 1.0581727
• 摩尔折射率: 103.3474 cm^3
• 极化性: 36.75755 Å^3
• 极化表面积: 73.75 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: 1
• Log P: 1.91
• LOG S: -2.24
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 5