5-cyclopropyl-N,N-bis(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 643835
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N(Cc2ccncc2)Cc2ccncc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C19H18N4O2/c24-19(17-18(16-1-2-16)25-13-22-17)23(11-14-3-7-20-8-4-14)12-15-5-9-21-10-6-15/h3-10,13,16H,1-2,11-12H2
• InChIKey: RWILPSFRZPCVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N,N-bis(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N,N-bis(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N,N-bis(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0167179
• LogD (pH = 7.4): 1.232673
• Log P: 1.235912
• 摩尔折射率: 92.5217 cm^3
• 极化性: 34.946762 Å^3
• 极化表面积: 72.12 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: 0
• Log P: -0.09
• LOG S: -1.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6