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

• ChemBase编号: 679028
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2ccc(OCc3occc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C18H22N2O5S/c1-2-20(15-9-11-26(22,23)13-15)18(21)19-14-5-7-16(8-6-14)25-12-17-4-3-10-24-17/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,21)
• InChIKey: SDBGKXCOHRLYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[4-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[4-(furan-2-ylmethoxy)phenyl]urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[4-(2-furylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.980344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0887028
• LogD (pH = 7.4): 1.0887027
• Log P: 1.0887028
• 摩尔折射率: 98.1574 cm^3
• 极化性: 38.032944 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.86
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6