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

• ChemBase编号: 387283
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: c1(CN2CC(CNC(=O)NCC)CC2)c(ccc(c1)F)OC
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C16H24FN3O2/c1-3-18-16(21)19-9-12-6-7-20(10-12)11-13-8-14(17)4-5-15(13)22-2/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H2,18,19,21)
• InChIKey: MLJQGNXSMWUHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0672743
• LogD (pH = 7.4): 0.6691062
• Log P: 1.2342249
• 摩尔折射率: 84.5461 cm^3
• 极化性: 32.2384 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: 1.42
• LOG S: -2.67
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6