3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 574461
• 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)Nc2ccc(Oc3cnccc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C18H21N3O4S/c1-2-21(15-9-11-26(23,24)13-15)18(22)20-14-5-7-16(8-6-14)25-17-4-3-10-19-12-17/h3-8,10,12,15H,2,9,11,13H2,1H3,(H,20,22)
• InChIKey: UNWZWAYUYMUWMM-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-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.848193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69693345
• LogD (pH = 7.4): 0.7436314
• Log P: 0.74426913
• 摩尔折射率: 98.7746 cm^3
• 极化性: 38.460243 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: 0.96
• LOG S: -2.76
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5