3-(cyclopropylmethyl)-1-(3-fluoro-5-methylphenyl)-3-(2-methoxyethyl)urea

• ChemBase编号: 675549
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(C)cc(c1)F)CC1CC1
• InChI: InChI=1S/C15H21FN2O2/c1-11-7-13(16)9-14(8-11)17-15(19)18(5-6-20-2)10-12-3-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,17,19)
• InChIKey: ZONTVAUKLGPSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(3-fluoro-5-methylphenyl)-3-(2-methoxyethyl)urea
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(3-fluoro-5-methylphenyl)-3-(2-methoxyethyl)urea
• 别名: N-(cyclopropylmethyl)-N'-(3-fluoro-5-methylphenyl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 12.874981
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7144878
• LogD (pH = 7.4): 2.7144866
• Log P: 2.7144878
• 摩尔折射率: 77.6342 cm^3
• 极化性: 28.808134 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6