N-(2-methoxyethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 862372
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)c(nc(s1)C)C
• Canonical SMILES: COCCN(C(=O)c1sc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C15H19N3O2S/c1-11-14(21-12(2)17-11)15(19)18(8-9-20-3)10-13-4-6-16-7-5-13/h4-7H,8-10H2,1-3H3
• InChIKey: BORHWJFCWVNVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-methoxyethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)-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): 0.66704184
• LogD (pH = 7.4): 0.7751099
• Log P: 0.77673054
• 摩尔折射率: 82.4537 cm^3
• 极化性: 31.256687 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: 0.09
• LOG S: -1.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6