N'-butyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylthiophen-2-yl)methyl]ethanediamide

• ChemBase编号: 790319
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C(=O)(C(=O)N(Cc1c(ccs1)C)CCCC)Nc1noc(c1)C
• Canonical SMILES: CCCCN(C(=O)C(=O)Nc1noc(c1)C)Cc1sccc1C
• InChI: InChI=1S/C16H21N3O3S/c1-4-5-7-19(10-13-11(2)6-8-23-13)16(21)15(20)17-14-9-12(3)22-18-14/h6,8-9H,4-5,7,10H2,1-3H3,(H,17,18,20)
• InChIKey: FZWLNIMXYGCCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-butyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylthiophen-2-yl)methyl]ethanediamide
• IUPAC传统名: N'-butyl-N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3-methylthiophen-2-yl)methyl]ethanediamide
• 别名: N-butyl-N'-(5-methylisoxazol-3-yl)-N-[(3-methyl-2-thienyl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.257899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4441915
• LogD (pH = 7.4): 3.443627
• Log P: 3.444199
• 摩尔折射率: 91.654 cm^3
• 极化性: 33.450836 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7