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

• ChemBase编号: 362674
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)nocc1
• Canonical SMILES: CN(CCN(C(=O)c1nocc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C14H19N3O2S/c1-11-4-5-12(20-11)10-17(8-7-16(2)3)14(18)13-6-9-19-15-13/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: WWIAHTGXJMUZJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5303357
• LogD (pH = 7.4): 1.2251347
• Log P: 2.3234937
• 摩尔折射率: 80.5777 cm^3
• 极化性: 29.932295 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6