4-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzene-1-sulfonamide

• ChemBase编号: 313435
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1cc(c2nc(no2)CC2CCN(CC2)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1c1onc(n1)CC1CCN(CC1)C)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O4S/c1-20-7-5-11(6-8-20)9-15-18-16(24-19-15)13-10-12(25(17,21)22)3-4-14(13)23-2/h3-4,10-11H,5-9H2,1-2H3,(H2,17,21,22)
• InChIKey: FMJQWZAXKATFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzenesulfonamide
• 别名: 4-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.242555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7249132
• LogD (pH = 7.4): -0.017392008
• Log P: 1.2362037
• 摩尔折射率: 105.3226 cm^3
• 极化性: 37.174282 Å^3
• 极化表面积: 111.55 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: 1.29
• LOG S: -1.97
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 5