1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase编号: 719977
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N([C@@H]2[C@@H](O)COC2)CC)ccc1)N(C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-4-19(13-9-24-10-14(13)20)15(21)16-11-6-5-7-12(8-11)17-25(22,23)18(2)3/h5-8,13-14,17,20H,4,9-10H2,1-3H3,(H,16,21)/t13-,14-/m0/s1
• InChIKey: OPJCWFMTEBBACV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• 别名: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 10.727366
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.74306417
• LogD (pH = 7.4): -0.7432419
• Log P: -0.74306065
• 摩尔折射率: 94.0982 cm^3
• 极化性: 36.755398 Å^3
• 极化表面积: 111.21 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: -0.48
• LOG S: -2.81
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 4