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

• ChemBase编号: 443634
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: C1(C(=O)N(Cc2ncccc2)C)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)C)C1ON=C(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-22(12-14-7-4-5-9-20-14)18(23)17-11-15(21-24-17)10-13-6-2-3-8-16(13)19/h2-9,17H,10-12H2,1H3
• InChIKey: GCQYDHQBQGVPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.76975
• LogD (pH = 7.4): 2.78882
• Log P: 2.7890682
• 摩尔折射率: 91.5448 cm^3
• 极化性: 35.68817 Å^3
• 极化表面积: 54.79 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.89
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 5