1-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 771294
• 分子式: C16H23ClFN3O
• 平均质量: 327.8247232
• 单一同位素质量: 327.15136827
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C16H23ClFN3O/c1-3-19-16(22)20-8-12-6-7-21(9-12)10-13-14(17)5-4-11(2)15(13)18/h4-5,12H,3,6-10H2,1-2H3,(H2,19,20,22)
• InChIKey: NISRXEWRBRRPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• 别名: N-{[1-(6-chloro-2-fluoro-3-methylbenzyl)pyrrolidin-3-yl]methyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 13.718926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5208583
• LogD (pH = 7.4): 2.1569884
• Log P: 2.5093622
• 摩尔折射率: 87.9289 cm^3
• 极化性: 33.369892 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5