N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 570349
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C(=O)Nc2noc(c2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(=O)Nc1noc(c1)C)C1CCCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-11-16(23-27-13)22-19(26)18(25)21-12-14-7-6-10-20-17(14)24(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: QXWPJKCHXIRAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC传统名: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.249967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0564532
• LogD (pH = 7.4): 2.7294276
• Log P: 2.7544208
• 摩尔折射率: 104.552 cm^3
• 极化性: 38.051273 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6