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

• ChemBase编号: 399458
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H19N3O5S/c1-10-6-13(24-19-10)7-12-8-23-9-15(12)18-16(20)11-2-4-14(5-3-11)25(17,21)22/h2-6,12,15H,7-9H2,1H3,(H,18,20)(H2,17,21,22)/t12-,15+/m1/s1
• InChIKey: SXLKJMYCIXDKMV-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.949173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1274944
• LogD (pH = 7.4): -0.12856013
• Log P: -0.12747526
• 摩尔折射率: 90.9785 cm^3
• 极化性: 35.078335 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: -0.32
• LOG S: -2.9
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5