N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide

• ChemBase编号: 464887
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: C(=O)(C(=O)N(CC#Cc1ccccc1)CCC)Nc1noc(c1)C
• Canonical SMILES: CCCN(C(=O)C(=O)Nc1noc(c1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-3-11-21(12-7-10-15-8-5-4-6-9-15)18(23)17(22)19-16-13-14(2)24-20-16/h4-6,8-9,13H,3,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: QYFOHZRKXDBLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide
• 别名: N'-(5-methylisoxazol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylethanediamide

理论计算性质

JChem

• Acid pKa: 10.256317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0471642
• LogD (pH = 7.4): 3.0465975
• Log P: 3.0471716
• 摩尔折射率: 90.7538 cm^3
• 极化性: 33.72443 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: 1.81
• LOG S: -3.12
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7