3-(furan-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 323031
• 分子式: C30H25N3O4
• 平均质量: 491.5372
• 单一同位素质量: 491.1845063
• SMILES: n1c(oc(c1CNC(=O)c1cc(c2occc2)ccc1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C30H25N3O4/c1-20-26(19-31-29(35)24-10-5-9-23(18-24)27-11-6-16-36-27)33-30(37-20)22-12-14-25(15-13-22)32-28(34)17-21-7-3-2-4-8-21/h2-16,18H,17,19H2,1H3,(H,31,35)(H,32,34)
• InChIKey: AFWPLWVIUNVSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 3-(furan-2-yl)-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 3-(2-furyl)-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.389793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7992473
• LogD (pH = 7.4): 4.799252
• Log P: 4.7992525
• 摩尔折射率: 152.1962 cm^3
• 极化性: 54.90953 Å^3
• 极化表面积: 97.37 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: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -8.67
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 8