2-(2-methyl-1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 601773
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: n1c(CC(=O)NCc2cc(c(c(c2)OC)OC)OC)csc1C
• Canonical SMILES: COc1cc(CNC(=O)Cc2csc(n2)C)cc(c1OC)OC
• InChI: InChI=1S/C16H20N2O4S/c1-10-18-12(9-23-10)7-15(19)17-8-11-5-13(20-2)16(22-4)14(6-11)21-3/h5-6,9H,7-8H2,1-4H3,(H,17,19)
• InChIKey: BLCZVMYUZNKRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(3,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.660577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4455369
• LogD (pH = 7.4): 1.4468776
• Log P: 1.4468948
• 摩尔折射率: 87.3638 cm^3
• 极化性: 33.800217 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.23
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7