1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]urea

• ChemBase编号: 408203
• 分子式: C15H17ClN4O3S
• 平均质量: 368.83848
• 单一同位素质量: 368.0709891
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(c(n3cncc3)cc2)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17ClN4O3S/c16-13-7-12(1-2-14(13)20-5-4-17-10-20)19-15(21)18-8-11-3-6-24(22,23)9-11/h1-2,4-5,7,10-11H,3,6,8-9H2,(H2,18,19,21)
• InChIKey: HZOJNMMXQIZZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1069772
• LogD (pH = 7.4): 0.33418456
• Log P: 0.36592805
• 摩尔折射率: 103.1958 cm^3
• 极化性: 36.192726 Å^3
• 极化表面积: 93.09 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: 0.96
• LOG S: -2.71
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4