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

• ChemBase编号: 360724
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)C(C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1CC(=O)N(C1)C(C)C)CC1CCCC1
• InChI: InChI=1S/C26H34N4O4/c1-16(2)30-15-19(13-24(30)32)25(33)27-14-22-17(3)34-26(29-22)20-10-6-7-11-21(20)28-23(31)12-18-8-4-5-9-18/h6-7,10-11,16,18-19H,4-5,8-9,12-15H2,1-3H3,(H,27,33)(H,28,31)
• InChIKey: RSQLAEVMEIXJFL-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-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.699309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2802453
• LogD (pH = 7.4): 2.2802465
• Log P: 2.2802486
• 摩尔折射率: 140.2172 cm^3
• 极化性: 49.98256 Å^3
• 极化表面积: 104.54 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: 2.66
• LOG S: -5.23
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7