3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 631090
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(OCc3sccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1cccs1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O4S2/c20-17(18-10-13-7-9-25(21,22)12-13)19-14-3-5-15(6-4-14)23-11-16-2-1-8-24-16/h1-6,8,13H,7,9-12H2,(H2,18,19,20)
• InChIKey: GQORNXNCXIFBLC-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-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.199168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4784021
• LogD (pH = 7.4): 1.478402
• Log P: 1.4784021
• 摩尔折射率: 98.4083 cm^3
• 极化性: 37.9821 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.92
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6