1-(3-chloro-2-fluorophenyl)-3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 635057
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)F)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C15H18ClFN4O/c1-20-10-8-18-13(20)7-4-9-21(2)15(22)19-12-6-3-5-11(16)14(12)17/h3,5-6,8,10H,4,7,9H2,1-2H3,(H,19,22)
• InChIKey: UEOPXUPEJCYVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-methyl-3-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N'-(3-chloro-2-fluorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.324221
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7664667
• LogD (pH = 7.4): 2.4614286
• Log P: 2.5000288
• 摩尔折射率: 85.6578 cm^3
• 极化性: 31.66661 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5