2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 683511
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(CC(=O)N(C(c2ncccc2)C)C)sc(nc1C)C
• Canonical SMILES: O=C(N(C(c1ccccn1)C)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H19N3OS/c1-10-14(20-12(3)17-10)9-15(19)18(4)11(2)13-7-5-6-8-16-13/h5-8,11H,9H2,1-4H3
• InChIKey: JBMAPMNKOSQUON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4376935
• LogD (pH = 7.4): 1.4538976
• Log P: 1.4541075
• 摩尔折射率: 79.4333 cm^3
• 极化性: 30.734241 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4