4-(4-chlorophenyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbutanamide

• ChemBase编号: 613990
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1(CN(C(=O)CCCc2ccc(Cl)cc2)C)c(onc1C)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C17H21ClN2O2/c1-12-16(13(2)22-19-12)11-20(3)17(21)6-4-5-14-7-9-15(18)10-8-14/h7-10H,4-6,11H2,1-3H3
• InChIKey: ZGYACFZDAMRWEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbutanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbutanamide
• 别名: 4-(4-chlorophenyl)-N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methylbutanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.164493
• LogD (pH = 7.4): 3.164535
• Log P: 3.1645355
• 摩尔折射率: 88.7838 cm^3
• 极化性: 33.56039 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.13
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6