1-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 542841
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(N(C(=O)C1(CCC1)c1ccc(cc1)Cl)C)c1ccon1
• InChI: InChI=1S/C17H19ClN2O2/c1-12(15-8-11-22-19-15)20(2)16(21)17(9-3-10-17)13-4-6-14(18)7-5-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: MXLYCFPVLPXXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(1-isoxazol-3-ylethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6745462
• LogD (pH = 7.4): 3.6745462
• Log P: 3.6745462
• 摩尔折射率: 85.6866 cm^3
• 极化性: 32.991547 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.58
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4