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

• ChemBase编号: 329645
• 分子式: C26H22ClFN4O3
• 平均质量: 492.9292832
• 单一同位素质量: 492.13644648
• SMILES: n1c(oc(c1CNC(=O)c1cc(c(cc1)F)Cl)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(c(c1)Cl)F)CCc1cccnc1
• InChI: InChI=1S/C26H22ClFN4O3/c1-16-23(15-30-25(34)18-8-9-22(28)21(27)13-18)32-26(35-16)19-5-2-6-20(12-19)31-24(33)10-7-17-4-3-11-29-14-17/h2-6,8-9,11-14H,7,10,15H2,1H3,(H,30,34)(H,31,33)
• InChIKey: MCBUIRGZGJULLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9735072
• LogD (pH = 7.4): 4.0641007
• Log P: 4.065423
• 摩尔折射率: 142.1344 cm^3
• 极化性: 49.620964 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: 3.74
• LOG S: -8.07
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8