N-butyl-2-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 793477
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(CC(=O)N(Cc2cscc2)CCCC)c(onc1C)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)noc1C)Cc1ccsc1
• InChI: InChI=1S/C16H22N2O2S/c1-4-5-7-18(10-14-6-8-21-11-14)16(19)9-15-12(2)17-20-13(15)3/h6,8,11H,4-5,7,9-10H2,1-3H3
• InChIKey: CZUCQSIUBQWSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(3,5-dimethylisoxazol-4-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7756472
• LogD (pH = 7.4): 2.775694
• Log P: 2.7756946
• 摩尔折射率: 85.7564 cm^3
• 极化性: 32.192505 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.79
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7