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

• ChemBase编号: 595435
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncoc1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25(13-15-6-3-2-4-7-15)20-17(8-5-11-22-20)12-23-21(26)18-19(16-9-10-16)27-14-24-18/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: ZATYBYUZDKPVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.243876
• LogD (pH = 7.4): 2.908731
• Log P: 2.9324098
• 摩尔折射率: 104.524 cm^3
• 极化性: 38.818512 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7