3-(3-chloro-2-fluorophenyl)-1-methyl-1-(thian-4-yl)urea

• ChemBase编号: 667232
• 分子式: C13H16ClFN2OS
• 平均质量: 302.7953432
• 单一同位素质量: 302.06559004
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)F)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1F)Cl)C1CCSCC1
• InChI: InChI=1S/C13H16ClFN2OS/c1-17(9-5-7-19-8-6-9)13(18)16-11-4-2-3-10(14)12(11)15/h2-4,9H,5-8H2,1H3,(H,16,18)
• InChIKey: QKLJUADQTBGNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.309854
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.924169
• LogD (pH = 7.4): 2.9241188
• Log P: 2.9241695
• 摩尔折射率: 78.8654 cm^3
• 极化性: 29.503216 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2