N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 681907
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(noc1C)c1ccccc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1c(C)onc1c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C29H30N4O4/c1-18-24(17-30-28(35)26-19(2)37-33-27(26)21-12-4-3-5-13-21)32-29(36-18)22-14-8-9-15-23(22)31-25(34)16-20-10-6-7-11-20/h3-5,8-9,12-15,20H,6-7,10-11,16-17H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: KZOHTTLBBJDTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.68185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.712154
• LogD (pH = 7.4): 4.712156
• Log P: 4.7121577
• 摩尔折射率: 152.4794 cm^3
• 极化性: 54.680313 Å^3
• 极化表面积: 110.26 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: 3.42
• LOG S: -7.92
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 8