2-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 534168
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc(Cl)ccc2)C2CC(C1)CC2
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C17H19ClN2O2/c18-13-3-1-2-11(6-13)7-14-9-16(22-19-14)17(21)20-10-12-4-5-15(20)8-12/h1-3,6,12,15-16H,4-5,7-10H2
• InChIKey: GZSYTOREQSSOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-{[3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 15.350565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9997742
• LogD (pH = 7.4): 3.002336
• Log P: 3.002369
• 摩尔折射率: 84.1635 cm^3
• 极化性: 32.909286 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: 3.88
• LOG S: -3.06
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3