2-benzyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 591243
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-9-14(2)22-20(25-3)16(13)11-21-19(24)17-12-26-18(23-17)10-15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3,(H,21,24)
• InChIKey: AMPSFTHYRAKLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6114595
• LogD (pH = 7.4): 3.6376436
• Log P: 3.6379883
• 摩尔折射率: 102.8972 cm^3
• 极化性: 38.893623 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.93
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6