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

• ChemBase编号: 349829
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: n1c(oc(c1CNC(=O)C(N1CCOCC1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C25H30N4O6/c1-16(29-10-12-33-13-11-29)23(30)26-14-21-17(2)34-25(28-21)18-4-6-19(7-5-18)27-24(31)22-9-8-20(35-22)15-32-3/h4-9,16H,10-15H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: KKKAEJGKHPJMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0731633
• LogD (pH = 7.4): 1.3501412
• Log P: 1.3552272
• 摩尔折射率: 140.7801 cm^3
• 极化性: 49.675873 Å^3
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.62
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 8