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

• ChemBase编号: 493159
• 分子式: C17H17N3OS2
• 平均质量: 343.46638
• 单一同位素质量: 343.08130418
• SMILES: n1c(scc1CN(C(=O)Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N3OS2/c1-12-18-14(10-22-12)8-16(21)20(2)9-15-11-23-17(19-15)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: PDISVWPGKSFYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9071543
• LogD (pH = 7.4): 2.908601
• Log P: 2.9086194
• 摩尔折射率: 102.6587 cm^3
• 极化性: 36.081753 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5