N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 788210
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nonc1C)CNC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCc1nonc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-17(23-26-21-12)11-20-19(24)18-10-15(22-25-18)9-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,18H,9-11H2,1H3,(H,20,24)
• InChIKey: LKPDCAPCHWUEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.615181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8859941
• LogD (pH = 7.4): 1.8886755
• Log P: 1.8887122
• 摩尔折射率: 95.4125 cm^3
• 极化性: 37.24402 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.33
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5