N-[2-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide

• ChemBase编号: 480795
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1c(ncs1)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H24N4O3S/c1-16-22(33-15-27-16)12-13-23(30)26-14-21-17(2)32-25(29-21)19-10-6-7-11-20(19)28-24(31)18-8-4-3-5-9-18/h3-11,15H,12-14H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: RUDVHDSYEHBXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide
• IUPAC传统名: N-[2-(5-methyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]benzamide
• 别名: N-{2-[5-methyl-4-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.229955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4586148
• LogD (pH = 7.4): 3.4589465
• Log P: 3.4589515
• 摩尔折射率: 139.0081 cm^3
• 极化性: 48.66343 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -6.09
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8