N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 561819
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C14H17N3O2S/c1-11-16-13(10-20-11)14(18)17(6-7-19-2)9-12-4-3-5-15-8-12/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: KBVAATUAMDUFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82650685
• LogD (pH = 7.4): 0.89776176
• Log P: 0.8987713
• 摩尔折射率: 77.7061 cm^3
• 极化性: 29.500708 Å^3
• 极化表面积: 55.32 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: -0.37
• LOG S: -1.02
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6