2-(2-methyl-1,3-thiazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 494386
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(CC(=O)N(Cc2cnccc2)Cc2cnccc2)csc1C
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H18N4OS/c1-14-21-17(13-24-14)8-18(23)22(11-15-4-2-6-19-9-15)12-16-5-3-7-20-10-16/h2-7,9-10,13H,8,11-12H2,1H3
• InChIKey: DZYJTUVPRNJUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2868314
• LogD (pH = 7.4): 1.4306768
• Log P: 1.4327128
• 摩尔折射率: 93.1697 cm^3
• 极化性: 35.82305 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.94
• LOG S: -1.17
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6