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

• ChemBase编号: 487486
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc(sc1)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1csc(n1)C)C)CC1CCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-14-19(12-24-22(29)20-13-31-15(2)25-20)27-23(30-14)17-9-5-6-10-18(17)26-21(28)11-16-7-3-4-8-16/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: YZFPCLZSWJWFTP-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2826772
• LogD (pH = 7.4): 3.2826815
• Log P: 3.2826834
• 摩尔折射率: 130.4006 cm^3
• 极化性: 45.5521 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.88
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7