N-(4-{5-methyl-4-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 439647
• 分子式: C26H24N4O3S
• 平均质量: 472.55876
• 单一同位素质量: 472.15691165
• SMILES: n1c(oc(c1CNC(=O)c1scc2c1CCCC2)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1scc2c1CCCC2)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H24N4O3S/c1-16-22(14-28-25(32)23-21-7-3-2-5-19(21)15-34-23)30-26(33-16)17-8-10-20(11-9-17)29-24(31)18-6-4-12-27-13-18/h4,6,8-13,15H,2-3,5,7,14H2,1H3,(H,28,32)(H,29,31)
• InChIKey: KFZJEHHMAKBVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5-methyl-4-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(4-{5-methyl-4-[(4,5,6,7-tetrahydro-2-benzothiophen-1-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
• 别名: N-[4-(5-methyl-4-{[(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.629796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.25513
• LogD (pH = 7.4): 4.2590256
• Log P: 4.259078
• 摩尔折射率: 142.8329 cm^3
• 极化性: 49.47403 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 4.28
• LOG S: -7.52
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6