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

• ChemBase编号: 407339
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: n1c(oc(c1CNC(=O)C1(C)CCCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C26H31N3O5/c1-17-21(15-27-25(31)26(2)13-5-4-6-14-26)29-24(33-17)18-7-9-19(10-8-18)28-23(30)22-12-11-20(34-22)16-32-3/h7-12H,4-6,13-16H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: OMTHWCJBQDXYNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.782975
• LogD (pH = 7.4): 3.7828686
• Log P: 3.7829816
• 摩尔折射率: 139.4859 cm^3
• 极化性: 49.26677 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.41
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7