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

• ChemBase编号: 676002
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N(Cc1nc(on1)C)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: Cc1onc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H20N4O5S/c1-12-17-15(18-25-12)11-19(2)26(22,23)14-5-3-4-13(10-14)16(21)20-6-8-24-9-7-20/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: KFVMXBIAANGDRG-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-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.29566988
• LogD (pH = 7.4): 0.29566997
• Log P: 0.29566997
• 摩尔折射率: 95.1357 cm^3
• 极化性: 36.081978 Å^3
• 极化表面积: 105.84 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: 7
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.81
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4