N-methyl-3-(2-methylpropyl)-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 536300
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(N(C(=O)c1onc(c1)CC(C)C)C)c1scnc1
• InChI: InChI=1S/C14H19N3O2S/c1-9(2)5-11-6-12(19-16-11)14(18)17(4)10(3)13-7-15-8-20-13/h6-10H,5H2,1-4H3
• InChIKey: OIPUOHCGUVYDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0514917
• LogD (pH = 7.4): 2.051558
• Log P: 2.051559
• 摩尔折射率: 78.6412 cm^3
• 极化性: 29.393566 Å^3
• 极化表面积: 59.23 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: 0.31
• LOG S: -2.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5