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

• ChemBase编号: 399512
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: n1c(oc(c1CNC(=O)CCc1ccc(cc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C28H29N3O5/c1-18-4-6-20(7-5-18)8-15-26(32)29-16-24-19(2)35-28(31-24)21-9-11-22(12-10-21)30-27(33)25-14-13-23(36-25)17-34-3/h4-7,9-14H,8,15-17H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: ZDLPAEHFPPSRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9057887
• LogD (pH = 7.4): 3.905682
• Log P: 3.9057949
• 摩尔折射率: 148.1468 cm^3
• 极化性: 52.133022 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: 3.17
• LOG S: -7.1
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9