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

• ChemBase编号: 357026
• 分子式: C17H21N3O4S2
• 平均质量: 395.49634
• 单一同位素质量: 395.09734817
• SMILES: S(=O)(=O)(N(Cc1noc(c1)C)C)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H21N3O4S2/c1-13-10-15(18-24-13)12-19(2)26(22,23)16-5-3-4-14(11-16)17(21)20-6-8-25-9-7-20/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: KGDGEJXMPAJFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• 别名: N-methyl-N-[(5-methylisoxazol-3-yl)methyl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0558304
• LogD (pH = 7.4): 1.0558317
• Log P: 1.0558317
• 摩尔折射率: 102.9233 cm^3
• 极化性: 39.23368 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.52
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4