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

• ChemBase编号: 680356
• 分子式: C24H22N4O3S
• 平均质量: 446.52148
• 单一同位素质量: 446.14126158
• SMILES: n1c(oc(c1CNC(=O)c1sccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccs1)CCc1cccnc1
• InChI: InChI=1S/C24H22N4O3S/c1-16-20(15-26-23(30)21-8-4-12-32-21)28-24(31-16)18-6-2-7-19(13-18)27-22(29)10-9-17-5-3-11-25-14-17/h2-8,11-14H,9-10,15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ALRJPXKKZVBWDV-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.577955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.139642
• LogD (pH = 7.4): 3.2302353
• Log P: 3.2315578
• 摩尔折射率: 134.0031 cm^3
• 极化性: 46.708862 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: 2.68
• LOG S: -7.02
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8