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

• ChemBase编号: 566165
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(C2CC2)Cc2cnccc2)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(C1CC1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25(14-17-6-3-2-4-7-17)16-20-12-21(24-28-20)22(27)26(19-9-10-19)15-18-8-5-11-23-13-18/h2-8,11-13,19H,9-10,14-16H2,1H3
• InChIKey: OYKUKEWYGCMYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94426215
• LogD (pH = 7.4): 2.4165757
• Log P: 2.5798702
• 摩尔折射率: 108.6995 cm^3
• 极化性: 41.12193 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8