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

• ChemBase编号: 849670
• 分子式: C24H23N5O3S2
• 平均质量: 493.60112
• 单一同位素质量: 493.12423162
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)SC)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C24H23N5O3S2/c1-15-19(13-26-22(31)20-14-34-24(29-20)33-2)28-23(32-15)17-6-3-7-18(11-17)27-21(30)9-8-16-5-4-10-25-12-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: XSSSDCNICRFMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6241045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.583871
• LogD (pH = 7.4): 3.6744642
• Log P: 3.6757867
• 摩尔折射率: 144.1818 cm^3
• 极化性: 50.76438 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -7.71
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8