2-(cyclohex-1-en-1-yl)-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 440788
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(nc(c(o1)C)CNC(=O)CC1=CCCCC1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-19-24(18-28-25(31)16-20-10-4-2-5-11-20)30-27(33-19)22-14-8-9-15-23(22)29-26(32)17-21-12-6-3-7-13-21/h3,6-10,12-15H,2,4-5,11,16-18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: DBRKAFDDYOTJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5617285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1341267
• LogD (pH = 7.4): 4.134127
• Log P: 4.13413
• 摩尔折射率: 140.6259 cm^3
• 极化性: 49.63579 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -6.98
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8