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

• ChemBase编号: 354256
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H22N4O2/c1-14-17(13-25(2)23-14)12-22-21(26)20-11-18(24-27-20)10-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,13,20H,10-12H2,1-2H3,(H,22,26)
• InChIKey: DWKJWKCBTVPRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6381183
• LogD (pH = 7.4): 2.6461515
• Log P: 2.646255
• 摩尔折射率: 114.4675 cm^3
• 极化性: 40.70067 Å^3
• 极化表面积: 68.51 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: 1
• Log P: 3.15
• LOG S: -4.6
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5