1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane

• ChemBase编号: 334117
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: C1(C(=O)N2CCCCCC2)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1Cl)N1CCCCCC1
• InChI: InChI=1S/C17H21ClN2O2/c18-15-8-4-3-7-13(15)11-14-12-16(22-19-14)17(21)20-9-5-1-2-6-10-20/h3-4,7-8,16H,1-2,5-6,9-12H2
• InChIKey: UVDDJAUFYVVWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• IUPAC传统名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• 别名: 1-{[3-(2-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}azepane

理论计算性质

JChem

• Acid pKa: 15.380942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4924831
• LogD (pH = 7.4): 3.4956894
• Log P: 3.4957304
• 摩尔折射率: 86.3543 cm^3
• 极化性: 33.633022 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.7
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3