2-(dimethyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 583796
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1nc(sc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H22N2OS/c1-5-10-20(12-16-9-7-6-8-13(16)2)18(21)11-17-14(3)22-15(4)19-17/h5-9H,1,10-12H2,2-4H3
• InChIKey: RLBRIPDUTJMFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.028966
• LogD (pH = 7.4): 4.0340514
• Log P: 4.0341167
• 摩尔折射率: 92.1311 cm^3
• 极化性: 34.99142 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.2
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6