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

• ChemBase编号: 431075
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CC=CCC2)ccc1)C(C)C
• Canonical SMILES: O=C(C1CCC=CC1)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H27N3O4S/c1-14(2)29(26,27)24-18-11-7-10-17(12-18)21-23-19(15(3)28-21)13-22-20(25)16-8-5-4-6-9-16/h4-5,7,10-12,14,16,24H,6,8-9,13H2,1-3H3,(H,22,25)
• InChIKey: IBBZLXGJFCHAOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.705661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3680084
• LogD (pH = 7.4): 2.3661387
• Log P: 2.3680367
• 摩尔折射率: 122.8307 cm^3
• 极化性: 44.15751 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: 2.27
• LOG S: -4.62
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5