2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide

• ChemBase编号: 601449
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)Cc1nc(sc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N2O2S/c1-5-10-20(12-15-6-8-16(22-4)9-7-15)18(21)11-17-13(2)23-14(3)19-17/h6-9H,5,10-12H2,1-4H3
• InChIKey: AZUXSOMNFURJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• 别名: 2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-(4-methoxybenzyl)-N-propylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5059538
• LogD (pH = 7.4): 3.5110393
• Log P: 3.5111046
• 摩尔折射率: 93.663 cm^3
• 极化性: 35.98913 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7