1-(2-chloro-5-sulfamoylphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 562178
• 分子式: C13H18ClN3O5S
• 平均质量: 363.81712
• 单一同位素质量: 363.06556937
• SMILES: S(=O)(=O)(c1cc(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)c(cc1)Cl)N
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C13H18ClN3O5S/c1-2-17(11-6-22-7-12(11)18)13(19)16-10-5-8(23(15,20)21)3-4-9(10)14/h3-5,11-12,18H,2,6-7H2,1H3,(H,16,19)(H2,15,20,21)/t11-,12-/m0/s1
• InChIKey: JFRAHXDEVRXYKD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: 4-chloro-3-[({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.560621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10254438
• LogD (pH = 7.4): 0.09992859
• Log P: 0.10257786
• 摩尔折射率: 85.8096 cm^3
• 极化性: 33.513752 Å^3
• 极化表面积: 121.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.22
• 极化表面积: 121.96 Å^2
• 可自由旋转的化学键: 4