2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 360689
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-4-19-17-20-11(2)15(25-17)16(23)22(3)10-13-8-14(21-24-13)12-6-5-7-18-9-12/h5-9H,4,10H2,1-3H3,(H,19,20)
• InChIKey: AWWJFBFDJURSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.33991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5159037
• LogD (pH = 7.4): 1.5318911
• Log P: 1.5320996
• 摩尔折射率: 97.4689 cm^3
• 极化性: 36.86477 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.89
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6