3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1-(2-phenoxyphenyl)urea

• ChemBase编号: 715071
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2c(Oc3ccccc3)cccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c1-2-21(15-12-13-26(23,24)14-15)19(22)20-17-10-6-7-11-18(17)25-16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3,(H,20,22)
• InChIKey: TXMSMXDJZZYVDS-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-(2-phenoxyphenyl)urea
• IUPAC传统名: 3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1-(2-phenoxyphenyl)urea
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-N'-(2-phenoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.744535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9619412
• LogD (pH = 7.4): 1.9619229
• Log P: 1.9619415
• 摩尔折射率: 100.9315 cm^3
• 极化性: 39.337654 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5