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

• ChemBase编号: 462826
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-18(14(2)26-23-17)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: AFFJDAFUCBLYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7541704
• LogD (pH = 7.4): 3.4277358
• Log P: 3.4521475
• 摩尔折射率: 104.0552 cm^3
• 极化性: 38.361256 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: 3.25
• LOG S: -4.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5