N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 699392
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccnc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2S/c1-24(11-16-22-17(23-26-16)13-6-3-2-4-7-13)19(25)15-12-27-18(21-15)14-8-5-9-20-10-14/h2-10,12H,11H2,1H3
• InChIKey: UEHDOUKRRBBPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-pyridinyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0670815
• LogD (pH = 7.4): 3.078762
• Log P: 3.0789135
• 摩尔折射率: 122.6777 cm^3
• 极化性: 39.008305 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.15
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5