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

• ChemBase编号: 490820
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O5S/c1-10-5-13(24-19-10)6-12-8-23-9-15(12)18-16(20)11-3-2-4-14(7-11)25(17,21)22/h2-5,7,12,15H,6,8-9H2,1H3,(H,18,20)(H2,17,21,22)/t12-,15+/m1/s1
• InChIKey: GOUZCJYZXVEDKO-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]-3-sulfamoylbenzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.935947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12749484
• LogD (pH = 7.4): -0.12859361
• Log P: -0.12747526
• 摩尔折射率: 90.9785 cm^3
• 极化性: 35.077858 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: -0.16
• LOG S: -3.04
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5