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

• ChemBase编号: 649909
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NCc1c(onc1C)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1c(C)noc1C)N1CCOCC1
• InChI: InChI=1S/C17H21N3O5S/c1-12-16(13(2)25-19-12)11-18-26(22,23)15-5-3-4-14(10-15)17(21)20-6-8-24-9-7-20/h3-5,10,18H,6-9,11H2,1-2H3
• InChIKey: QWOKNLQUGUINSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3023359
• LogD (pH = 7.4): 0.30108187
• Log P: 0.30239463
• 摩尔折射率: 96.8547 cm^3
• 极化性: 36.82747 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: -0.4
• LOG S: -2.94
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4