N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 740013
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c(onc1)c1ccccc1
• Canonical SMILES: CN(CCN(C(=O)c1cnoc1c1ccccc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H23N3O2S/c1-15-9-10-17(26-15)14-23(12-11-22(2)3)20(24)18-13-21-25-19(18)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: KDLGPPZZJGFWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6510109
• LogD (pH = 7.4): 2.4064763
• Log P: 3.50487
• 摩尔折射率: 105.9634 cm^3
• 极化性: 40.84494 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7