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

• ChemBase编号: 383131
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-12-6-7-14(24-12)10-20(9-8-19(3)4)17(21)16-15(11-22-5)13(2)23-18-16/h6-7H,8-11H2,1-5H3
• InChIKey: ZWLUHPNJJPEBJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45499763
• LogD (pH = 7.4): 1.3004729
• Log P: 2.3988318
• 摩尔折射率: 97.2945 cm^3
• 极化性: 36.075626 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8