N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 690260
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1sc(nc1C)C(C)C)C)c1ccccn1
• InChI: InChI=1S/C17H23N3O2S/c1-11(2)16-19-12(3)15(23-16)17(21)20(4)14(10-22-5)13-8-6-7-9-18-13/h6-9,11,14H,10H2,1-5H3
• InChIKey: ABTSAEUWDPQDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.301281
• LogD (pH = 7.4): 2.3135223
• Log P: 2.313681
• 摩尔折射率: 90.8782 cm^3
• 极化性: 34.926716 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: 1.07
• LOG S: -1.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6