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

• ChemBase编号: 496852
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(nc(c(o1)C)CNC(=O)c1sc(cc1)COC)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C25H29N3O4S/c1-16-21(14-26-24(30)22-12-11-18(33-22)15-31-2)28-25(32-16)19-9-5-6-10-20(19)27-23(29)13-17-7-3-4-8-17/h5-6,9-12,17H,3-4,7-8,13-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: SEZISCPHPSYAJC-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-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.687477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.03607
• LogD (pH = 7.4): 4.036071
• Log P: 4.036073
• 摩尔折射率: 139.3646 cm^3
• 极化性: 49.03972 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -7.13
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8