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

• ChemBase编号: 389604
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: n1c(oc(c1CNC(=O)CC1CCCC1)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C26H29N3O3/c1-18-23(17-27-24(30)15-19-9-5-6-10-19)29-26(32-18)21-11-13-22(14-12-21)28-25(31)16-20-7-3-2-4-8-20/h2-4,7-8,11-14,19H,5-6,9-10,15-17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: NNCYQCVXJIBFBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0951357
• LogD (pH = 7.4): 4.0951405
• Log P: 4.095141
• 摩尔折射率: 135.1749 cm^3
• 极化性: 48.028473 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: 3.76
• LOG S: -7.08
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8