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

• ChemBase编号: 353946
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H19N3O5S/c1-12-9-14(18-24-12)11-17-25(21,22)15-4-2-3-13(10-15)16(20)19-5-7-23-8-6-19/h2-4,9-10,17H,5-8,11H2,1H3
• InChIKey: RPVAMGAWQLFGGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2524783
• LogD (pH = 7.4): 0.25116968
• Log P: 0.25249636
• 摩尔折射率: 91.741 cm^3
• 极化性: 35.078175 Å^3
• 极化表面积: 101.74 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: 1
• Log P: -0.86
• LOG S: -2.44
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4