3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[3-(1H-imidazol-5-yl)phenyl]urea

• ChemBase编号: 586488
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(c3[nH]cnc3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O3S/c20-15(17-7-11-4-5-23(21,22)9-11)19-13-3-1-2-12(6-13)14-8-16-10-18-14/h1-3,6,8,10-11H,4-5,7,9H2,(H,16,18)(H2,17,19,20)
• InChIKey: NMWDSVUQXJHSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[3-(3H-imidazol-4-yl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.241902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0577933
• LogD (pH = 7.4): -0.5983914
• Log P: -0.5525247
• 摩尔折射率: 88.4111 cm^3
• 极化性: 34.919937 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 0.46
• LOG S: -2.03
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4