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

• ChemBase编号: 441037
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: n1c(oc(c1CNC(=O)C1CC=CCC1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C26H27N3O3/c1-18-23(17-27-25(31)20-10-6-3-7-11-20)29-26(32-18)21-12-14-22(15-13-21)28-24(30)16-19-8-4-2-5-9-19/h2-6,8-9,12-15,20H,7,10-11,16-17H2,1H3,(H,27,31)(H,28,30)
• InChIKey: NMKKCGFZSKHMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9891815
• LogD (pH = 7.4): 3.9891858
• Log P: 3.9891865
• 摩尔折射率: 136.3174 cm^3
• 极化性: 47.788246 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.59
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7