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

• ChemBase编号: 432494
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1nc(sc1C)C)Cc1ccccc1OCC
• InChI: InChI=1S/C19H24N2O2S/c1-5-11-21(13-16-9-7-8-10-18(16)23-6-2)19(22)12-17-14(3)24-15(4)20-17/h5,7-10H,1,6,11-13H2,2-4H3
• InChIKey: IDJYCNFLHRXSML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7146814
• LogD (pH = 7.4): 3.7197666
• Log P: 3.719832
• 摩尔折射率: 98.3017 cm^3
• 极化性: 37.5865 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8