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

• ChemBase编号: 336743
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncoc1C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncoc1C)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-16(21-12-24-13)18(23)20-11-14-7-6-10-19-17(14)22(2)15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: HORCBJXCEBARDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8854715
• LogD (pH = 7.4): 2.559027
• Log P: 2.583438
• 摩尔折射率: 93.7322 cm^3
• 极化性: 34.765766 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.179926
• 质子受体: 4