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

• ChemBase编号: 323569
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)c(nco1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ocnc1C)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-16(24-12-21-13)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: GNBOCXXZUPHHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.022243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3514321
• LogD (pH = 7.4): 2.0249774
• Log P: 2.0493975
• 摩尔折射率: 93.4235 cm^3
• 极化性: 34.76515 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5