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

• ChemBase编号: 780163
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(c(ncs1)C)CN(C(=O)Cc1nc(sc1)C)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H19N3OS2/c1-13-17(24-12-19-13)10-21(9-15-6-4-3-5-7-15)18(22)8-16-11-23-14(2)20-16/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: RFVXXCOCDFWCHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7890651
• LogD (pH = 7.4): 2.7906399
• Log P: 2.7906601
• 摩尔折射率: 97.0675 cm^3
• 极化性: 37.166904 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6