4-methoxy-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 629071
• 分子式: C18H23N3O5S
• 平均质量: 393.45732
• 单一同位素质量: 393.13584185
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)ncoc1C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H23N3O5S/c1-13-17(19-12-26-13)18(22)21-9-3-4-14(11-21)10-20-27(23,24)16-7-5-15(25-2)6-8-16/h5-8,12,14,20H,3-4,9-11H2,1-2H3
• InChIKey: DMFLAJXYDXWCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7826125
• LogD (pH = 7.4): 0.7822761
• Log P: 0.7826168
• 摩尔折射率: 100.1749 cm^3
• 极化性: 38.72651 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.74
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5