3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 731561
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-2-21(15-10-11-26(23,24)13-15)18(22)20-14-8-9-17(19-12-14)25-16-6-4-3-5-7-16/h3-9,12,15H,2,10-11,13H2,1H3,(H,20,22)
• InChIKey: HEXQEGIDDNDZDF-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-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(6-phenoxypyridin-3-yl)urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.322742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3387127
• LogD (pH = 7.4): 1.3387215
• Log P: 1.3387266
• 摩尔折射率: 99.0881 cm^3
• 极化性: 38.464817 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5