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

• ChemBase编号: 782928
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)14-8-13(18-21-14)15(19)16-7-5-6-12-10(3)17-20-11(12)4/h8-9H,5-7H2,1-4H3,(H,16,19)
• InChIKey: FOWMVHAYHDVXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.403261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.03814
• LogD (pH = 7.4): 2.03819
• Log P: 2.0381944
• 摩尔折射率: 80.4002 cm^3
• 极化性: 29.292562 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.58
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6