3-(5-fluoro-2-methoxyphenyl)-1-methyl-1-(thian-4-yl)urea

• ChemBase编号: 649268
• 分子式: C14H19FN2O2S
• 平均质量: 298.3762632
• 单一同位素质量: 298.11512708
• SMILES: C(=O)(Nc1cc(ccc1OC)F)N(C1CCSCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C1CCSCC1)C)F
• InChI: InChI=1S/C14H19FN2O2S/c1-17(11-5-7-20-8-6-11)14(18)16-12-9-10(15)3-4-13(12)19-2/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)
• InChIKey: ROXIOYGRGYELOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxyphenyl)-1-methyl-1-(thian-4-yl)urea
• IUPAC传统名: 3-(5-fluoro-2-methoxyphenyl)-1-methyl-1-(thian-4-yl)urea
• 别名: N'-(5-fluoro-2-methoxyphenyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.586502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1624534
• LogD (pH = 7.4): 2.1624267
• Log P: 2.1624537
• 摩尔折射率: 80.5238 cm^3
• 极化性: 30.101513 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3