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

• ChemBase编号: 364615
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: n1c(oc(c1CNC(=O)CCn1nccc1C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCn1nccc1C
• InChI: InChI=1S/C25H27N5O5/c1-16-10-12-27-30(16)13-11-23(31)26-14-21-17(2)34-25(29-21)18-4-6-19(7-5-18)28-24(32)22-9-8-20(35-22)15-33-3/h4-10,12H,11,13-15H2,1-3H3,(H,26,31)(H,28,32)
• InChIKey: MAINQNYTDNYMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[3-(5-methyl-1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[3-(5-methylpyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{4-[5-methyl-4-({[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 10.962995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6520832
• LogD (pH = 7.4): 1.6523563
• Log P: 1.6524739
• 摩尔折射率: 152.0341 cm^3
• 极化性: 48.980804 Å^3
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.31
• LOG S: -6.18
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 9