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

• ChemBase编号: 588603
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C16H20N4O4S/c1-12-17-15(18-24-12)7-10-19(2)25(22,23)14-6-3-5-13(11-14)16(21)20-8-4-9-20/h3,5-6,11H,4,7-10H2,1-2H3
• InChIKey: RKRXGPGVHFZYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6785715
• LogD (pH = 7.4): 0.67857164
• Log P: 0.67857164
• 摩尔折射率: 93.657 cm^3
• 极化性: 35.338028 Å^3
• 极化表面积: 96.61 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: 0
• Log P: -0.07
• LOG S: -3.11
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5