3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 459748
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCc1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H19ClN2O2/c1-13-5-2-3-7-15(13)12-21-19(23)18-11-17(22-24-18)10-14-6-4-8-16(20)9-14/h2-9,18H,10-12H2,1H3,(H,21,23)
• InChIKey: ARZQNTOMANCFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-(2-methylbenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.396981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.211704
• LogD (pH = 7.4): 4.214972
• Log P: 4.215014
• 摩尔折射率: 94.3684 cm^3
• 极化性: 36.494385 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.49
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5