N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 819947
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)8-13-9-15(22-19-13)16(20)17-7-5-6-14-11(3)18-21-12(14)4/h9-10H,5-8H2,1-4H3,(H,17,20)
• InChIKey: LIQPGHJWSLWXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.459758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.048727
• LogD (pH = 7.4): 2.048748
• Log P: 2.0487823
• 摩尔折射率: 84.8724 cm^3
• 极化性: 31.120665 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7