N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 483309
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nc(on1)C)C)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-13-18-16(19-25-13)12-20(2)26(23,24)15-8-6-7-14(11-15)17(22)21-9-4-3-5-10-21/h6-8,11H,3-5,9-10,12H2,1-2H3
• InChIKey: KRYMFDCBCGYBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.383574
• LogD (pH = 7.4): 1.3835741
• Log P: 1.3835741
• 摩尔折射率: 98.2032 cm^3
• 极化性: 37.16376 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4