N-[2-(3-chlorophenyl)ethyl]-2-{[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}acetamide

• ChemBase编号: 489078
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1=C(CC(O1)(CNCC(=O)NCCc1cc(Cl)ccc1)C)C
• Canonical SMILES: O=C(NCCc1cccc(c1)Cl)CNCC1(C)ON=C(C1)C
• InChI: InChI=1S/C16H22ClN3O2/c1-12-9-16(2,22-20-12)11-18-10-15(21)19-7-6-13-4-3-5-14(17)8-13/h3-5,8,18H,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: LHCGVESJDLLUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-{[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-{[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]amino}acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-{[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.837798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54651934
• LogD (pH = 7.4): 1.1892977
• Log P: 1.9198982
• 摩尔折射率: 86.6478 cm^3
• 极化性: 34.04454 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 7