N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}spiro[2.5]octane-1-carboxamide

• ChemBase编号: 416824
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(nc(c(o1)C)CNC(=O)C1C2(C1)CCCCC2)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(C1CC21CCCCC2)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O4S/c1-19-24(17-28-25(31)22-16-27(22)14-8-3-9-15-27)29-26(34-19)21-12-6-7-13-23(21)30-35(32,33)18-20-10-4-2-5-11-20/h2,4-7,10-13,22,30H,3,8-9,14-18H2,1H3,(H,28,31)
• InChIKey: OYLIGWHRPMWKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}spiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}spiro[2.5]octane-1-carboxamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]spiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.440647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6478128
• LogD (pH = 7.4): 3.4139278
• Log P: 3.6521997
• 摩尔折射率: 144.257 cm^3
• 极化性: 53.25185 Å^3
• 极化表面积: 101.3 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: 3.91
• LOG S: -5.84
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7