1-(2-fluoro-5-methylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 427398
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: C(=O)(Nc1c(ccc(c1)C)F)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C16H24FN3O2/c1-12-3-4-14(17)15(9-12)19-16(21)18-10-13-5-6-20(11-13)7-8-22-2/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,18,19,21)
• InChIKey: ABZVXFKOANHNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2-fluoro-5-methylphenyl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2-fluoro-5-methylphenyl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.531723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3590152
• LogD (pH = 7.4): 0.27368543
• Log P: 1.7946295
• 摩尔折射率: 86.3648 cm^3
• 极化性: 32.171333 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6