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

• ChemBase编号: 418677
• 分子式: C28H25N5O3
• 平均质量: 479.5298
• 单一同位素质量: 479.19573969
• SMILES: n1c(oc(c1CNC(=O)c1[nH]c2c(c1)cccc2)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cc2c([nH]1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C28H25N5O3/c1-18-25(17-30-27(35)24-15-20-7-2-3-10-23(20)32-24)33-28(36-18)21-8-4-9-22(14-21)31-26(34)12-11-19-6-5-13-29-16-19/h2-10,13-16,32H,11-12,17H2,1H3,(H,30,35)(H,31,34)
• InChIKey: FQZNTAYEDQFQFG-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]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: 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: 12.3472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2455237
• LogD (pH = 7.4): 3.3361132
• Log P: 3.3374398
• 摩尔折射率: 148.0772 cm^3
• 极化性: 53.242996 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: 3.2
• LOG S: -7.85
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8