N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 361971
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-23-14(2)18(26-17)20(25)22-13-15-9-8-12-21-19(15)24(3)16-10-6-5-7-11-16/h8-9,12,16H,4-7,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: SXBJMZUYRUIRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1750321
• LogD (pH = 7.4): 2.848587
• Log P: 2.872998
• 摩尔折射率: 102.4911 cm^3
• 极化性: 38.36441 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.23
• LOG S: -4.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5