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

• ChemBase编号: 713086
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c1-11(2)17-20-12(3)16(25-17)18(23)22(4)10-14-8-15(21-24-14)13-6-5-7-19-9-13/h5-9,11H,10H2,1-4H3
• InChIKey: JASUPEIQJLPOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-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): 2.368781
• LogD (pH = 7.4): 2.3846436
• Log P: 2.3848503
• 摩尔折射率: 96.6953 cm^3
• 极化性: 37.47908 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5