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

• ChemBase编号: 699305
• 分子式: C25H26N4O5S
• 平均质量: 494.56274
• 单一同位素质量: 494.16239095
• SMILES: n1c(oc(c1CNC(=O)CCc1c(ncs1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C25H26N4O5S/c1-15-22(35-14-27-15)10-11-23(30)26-12-20-16(2)33-25(29-20)17-4-6-18(7-5-17)28-24(31)21-9-8-19(34-21)13-32-3/h4-9,14H,10-13H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: KKSDGMLQHNACEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3146362
• LogD (pH = 7.4): 2.314859
• Log P: 2.314976
• 摩尔折射率: 142.8436 cm^3
• 极化性: 49.961372 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -6.28
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 9