N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 497267
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2c(onc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOC1)NCc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O5S/c1-11-16(12(2)25-19-11)9-18-17(21)13-4-3-5-15(8-13)26(22,23)20-14-6-7-24-10-14/h3-5,8,14,20H,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: ACFVEVQSADIEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.86605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19838603
• LogD (pH = 7.4): 0.19713166
• Log P: 0.19844538
• 摩尔折射率: 96.4936 cm^3
• 极化性: 36.827774 Å^3
• 极化表面积: 110.53 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: 2
• Log P: 0.66
• LOG S: -2.53
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5