2-[(dimethylamino)methyl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 844389
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)CN(C)C)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O2S/c1-5-21(9-10-23-15-8-6-7-14(2)11-15)18(22)16-13-24-17(19-16)12-20(3)4/h6-8,11,13H,5,9-10,12H2,1-4H3
• InChIKey: WUCDALLRGXFFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0655744
• LogD (pH = 7.4): 2.818101
• Log P: 2.8447235
• 摩尔折射率: 97.9779 cm^3
• 极化性: 37.407845 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8