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

• ChemBase编号: 347106
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: n1c(oc(c1CNC(=O)CCC(C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCC(C)C
• InChI: InChI=1S/C24H29N3O5/c1-15(2)5-12-22(28)25-13-20-16(3)31-24(27-20)17-6-8-18(9-7-17)26-23(29)21-11-10-19(32-21)14-30-4/h6-11,15H,5,12-14H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: KYQAFJMOUZXNHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.990151
• LogD (pH = 7.4): 2.9900446
• Log P: 2.9901574
• 摩尔折射率: 132.1602 cm^3
• 极化性: 46.314518 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.9
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8