N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 528074
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)c(nc(o1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1oc(nc1C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-6-7-14(22-11)10-19(9-8-18(4)5)16(20)15-12(2)17-13(3)21-15/h6-7H,8-10H2,1-5H3
• InChIKey: RRGSBPIEJQFMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-[(5-methyl-2-thienyl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1643955
• LogD (pH = 7.4): 0.5910777
• Log P: 1.6894255
• 摩尔折射率: 89.1268 cm^3
• 极化性: 33.4469 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: 2.52
• LOG S: -3.7
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6