1-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohexane-1-carboxamide

• ChemBase编号: 338074
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2(C)CCCCC2)ccc1)C(C)C
• Canonical SMILES: O=C(C1(C)CCCCC1)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C22H31N3O4S/c1-15(2)30(27,28)25-18-10-8-9-17(13-18)20-24-19(16(3)29-20)14-23-21(26)22(4)11-6-5-7-12-22/h8-10,13,15,25H,5-7,11-12,14H2,1-4H3,(H,23,26)
• InChIKey: OJHSESDQBZLRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohexane-1-carboxamide
• IUPAC传统名: 1-methyl-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohexane-1-carboxamide
• 别名: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.705657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.285944
• LogD (pH = 7.4): 3.2840745
• Log P: 3.2859728
• 摩尔折射率: 126.2151 cm^3
• 极化性: 46.239483 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.16
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5