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

• ChemBase编号: 331771
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc2c(cc1)cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc2c(n1)cccc2)CC1CCCC1
• InChI: InChI=1S/C28H28N4O3/c1-18-25(17-29-27(34)24-15-14-20-10-4-6-12-22(20)30-24)32-28(35-18)21-11-5-7-13-23(21)31-26(33)16-19-8-2-3-9-19/h4-7,10-15,19H,2-3,8-9,16-17H2,1H3,(H,29,34)(H,31,33)
• InChIKey: IXVMTFOWTGBVAJ-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)quinoline-2-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.731683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.658473
• LogD (pH = 7.4): 4.6584787
• Log P: 4.6584806
• 摩尔折射率: 144.6728 cm^3
• 极化性: 52.603188 Å^3
• 极化表面积: 97.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -7.68
• 极化表面积: 97.12 Å^2