2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide

• ChemBase编号: 436624
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(cc1)C)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O5S/c1-10-3-4-14(26(18,22)23)7-15(10)17(21)19-16-9-24-8-12(16)6-13-5-11(2)20-25-13/h3-5,7,12,16H,6,8-9H2,1-2H3,(H,19,21)(H2,18,22,23)/t12-,16+/m1/s1
• InChIKey: PJJCPCQFCXEHLW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 10.19072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38593274
• LogD (pH = 7.4): 0.3853236
• Log P: 0.38594612
• 摩尔折射率: 96.0197 cm^3
• 极化性: 36.831436 Å^3
• 极化表面积: 124.52 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: 0.3
• LOG S: -3.53
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5