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

• ChemBase编号: 364466
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(c1cc(NC(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N4O5S/c1-10-5-13(25-20-10)6-11-8-24-9-15(11)19-16(21)18-12-3-2-4-14(7-12)26(17,22)23/h2-5,7,11,15H,6,8-9H2,1H3,(H2,17,22,23)(H2,18,19,21)/t11-,15+/m1/s1
• InChIKey: MBSCXIFHRBPLSK-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(3-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(3-sulfamoylphenyl)urea
• 别名: 3-{[({(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}amino)carbonyl]amino}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.074597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07396629
• LogD (pH = 7.4): -0.07476388
• Log P: -0.07395073
• 摩尔折射率: 95.4398 cm^3
• 极化性: 36.432697 Å^3
• 极化表面积: 136.55 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: 3
• Log P: -0.82
• LOG S: -2.58
• 极化表面积: 136.55 Å^2
• 可自由旋转的化学键: 5