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

• ChemBase编号: 697777
• 分子式: C24H24N4O5S
• 平均质量: 480.53616
• 单一同位素质量: 480.14674089
• SMILES: n1c(oc(c1CNC(=O)Cc1nc(sc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C24H24N4O5S/c1-14-20(11-25-22(29)10-18-13-34-15(2)26-18)28-24(32-14)16-4-6-17(7-5-16)27-23(30)21-9-8-19(33-21)12-31-3/h4-9,13H,10-12H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: PESZCUKLFXZFTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.961901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1141486
• LogD (pH = 7.4): 2.1153824
• Log P: 2.1155126
• 摩尔折射率: 137.7817 cm^3
• 极化性: 48.129757 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 1.42
• LOG S: -6.21
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 8