N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 609821
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C16H15N3O3/c1-12-15(18-11-22-12)16(20)19(10-14-3-2-8-21-14)9-13-4-6-17-7-5-13/h2-8,11H,9-10H2,1H3
• InChIKey: LSQUGVDICJONGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2-furylmethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98046505
• LogD (pH = 7.4): 1.0884422
• Log P: 1.0900618
• 摩尔折射率: 79.8761 cm^3
• 极化性: 29.7908 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -1.35
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5