1-(2-benzylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-methylurea

• ChemBase编号: 858451
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2c(Cc3ccccc3)cccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)Nc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C19H22N2O4S/c1-21(17-12-26(24,25)13-18(17)22)19(23)20-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,17-18,22H,11-13H2,1H3,(H,20,23)/t17-,18-/m1/s1
• InChIKey: LLWJXEJVEXWUIA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-benzylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• IUPAC传统名: 1-(2-benzylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• 别名: N'-(2-benzylphenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.171742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5063457
• LogD (pH = 7.4): 1.506345
• Log P: 1.5063457
• 摩尔折射率: 100.3628 cm^3
• 极化性: 39.149097 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4