2-(3-chlorophenoxy)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide

• ChemBase编号: 395728
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: c1(CN(C(=O)C(Oc2cc(Cl)ccc2)C)C)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H19ClN2O3/c1-10-15(11(2)22-18-10)9-19(4)16(20)12(3)21-14-7-5-6-13(17)8-14/h5-8,12H,9H2,1-4H3
• InChIKey: ZSNKJTNFTNCPDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.278551
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5266838
• LogD (pH = 7.4): 2.5267258
• Log P: 2.5267262
• 摩尔折射率: 85.3159 cm^3
• 极化性: 32.43609 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5