5-methyl-3-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 761360
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H20N4O2S/c1-13-16(17(22-25-13)14-7-3-2-4-8-14)18(24)20-11-15-12-26-19(21-15)23-9-5-6-10-23/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,20,24)
• InChIKey: QAXFNDWBIQGHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-3-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-3-phenyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3071942
• LogD (pH = 7.4): 3.3075688
• Log P: 3.3075738
• 摩尔折射率: 102.1307 cm^3
• 极化性: 38.850662 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5