N-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 417030
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: n1c(scc1CC(=O)N(Cc1cnccc1)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)Cc1csc(n1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H25N3O3S/c1-31-23-11-10-19(13-24(23)32-2)16-29(17-20-7-6-12-27-15-20)25(30)14-22-18-33-26(28-22)21-8-4-3-5-9-21/h3-13,15,18H,14,16-17H2,1-2H3
• InChIKey: ZEVFTYALJJLBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(2-phenyl-1,3-thiazol-4-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1643367
• LogD (pH = 7.4): 4.235737
• Log P: 4.236748
• 摩尔折射率: 138.9139 cm^3
• 极化性: 50.26951 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.95
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7