N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 553681
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(noc(c1)CCC)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-5-6-12-9-13(18-21-12)16(20)17-10-14(19(3)4)15-11(2)7-8-22-15/h7-9,14H,5-6,10H2,1-4H3,(H,17,20)
• InChIKey: MDFYQAOKGWQDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.49833792
• LogD (pH = 7.4): 2.2712433
• Log P: 3.1937978
• 摩尔折射率: 89.6108 cm^3
• 极化性: 33.520824 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.390882
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4