N-[3-(5-methyl-4-{[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 851362
• 分子式: C27H23N5O4
• 平均质量: 481.50262
• 单一同位素质量: 481.17500424
• SMILES: n1c(oc(c1CNC(=O)CC1NC(=O)c2c1cccc2)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C27H23N5O4/c1-16-23(15-29-24(33)14-22-19-9-2-3-10-20(19)25(34)31-22)32-27(36-16)17-7-6-8-18(13-17)30-26(35)21-11-4-5-12-28-21/h2-13,22H,14-15H2,1H3,(H,29,33)(H,30,35)(H,31,34)
• InChIKey: GDTSFYXFVYNMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4-{[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{3-[5-methyl-4-({[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.923383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.222508
• LogD (pH = 7.4): 2.2225041
• Log P: 2.2225168
• 摩尔折射率: 143.8165 cm^3
• 极化性: 50.343002 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.08
• LOG S: -6.6
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7