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

• ChemBase编号: 388062
• 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)c(nco1)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H23N3O5S/c1-13-17(26-12-19-13)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: SSADWYIGXZUJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}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): 0.248572
• LogD (pH = 7.4): 0.24823573
• Log P: 0.24857645
• 摩尔折射率: 99.8662 cm^3
• 极化性: 38.7259 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: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.44
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4