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

• ChemBase编号: 831740
• 分子式: C17H21N3O6S
• 平均质量: 395.43014
• 单一同位素质量: 395.11510641
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O6S/c1-10-5-12(26-20-10)6-11-8-25-9-15(11)19-17(21)14-7-13(27(18,22)23)3-4-16(14)24-2/h3-5,7,11,15H,6,8-9H2,1-2H3,(H,19,21)(H2,18,22,23)/t11-,15+/m1/s1
• InChIKey: QQFQOAIMVKULPU-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28515902
• LogD (pH = 7.4): -0.2857111
• Log P: -0.28514653
• 摩尔折射率: 97.4417 cm^3
• 极化性: 37.633675 Å^3
• 极化表面积: 133.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.3
• 极化表面积: 133.75 Å^2
• 可自由旋转的化学键: 6