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

• ChemBase编号: 388818
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: n1c(oc(c1CNC(=O)c1cc2c(cc1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H25N3O5/c1-18-25(16-30-27(33)22-8-7-19-5-3-4-6-21(19)15-22)32-29(36-18)20-9-11-23(12-10-20)31-28(34)26-14-13-24(37-26)17-35-2/h3-15H,16-17H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: FXRZLYMMIBKURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9571097
• LogD (pH = 7.4): 3.9570034
• Log P: 3.9571161
• 摩尔折射率: 150.9034 cm^3
• 极化性: 53.962925 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: 3.63
• LOG S: -7.72
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7