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

• ChemBase编号: 422598
• 分子式: C28H24FN5O3
• 平均质量: 497.5202632
• 单一同位素质量: 497.18631787
• SMILES: n1c(oc(c1CNC(=O)c1[nH]c2c(c1)cc(cc2)F)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1[nH]c2c(c1)cc(cc2)F)C)CCc1cccnc1
• InChI: InChI=1S/C28H24FN5O3/c1-17-25(16-31-27(36)24-14-20-12-21(29)8-9-23(20)33-24)34-28(37-17)19-5-2-6-22(13-19)32-26(35)10-7-18-4-3-11-30-15-18/h2-6,8-9,11-15,33H,7,10,16H2,1H3,(H,31,36)(H,32,35)
• InChIKey: WTFBJDNEHJSTDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.416262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3882256
• LogD (pH = 7.4): 3.4788158
• Log P: 3.4801416
• 摩尔折射率: 148.2936 cm^3
• 极化性: 52.890438 Å^3
• 极化表面积: 112.91 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: 3
• Log P: 3.44
• LOG S: -8.18
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8