3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase编号: 728929
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(onc1C)C)NC(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-12-17(13(2)25-22-12)21-18(24)20-9-14-7-8-23(10-14)11-15-5-3-4-6-16(15)19/h3-6,14H,7-11H2,1-2H3,(H2,20,21,24)
• InChIKey: HNKCCBZBBWGOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.800071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.84900725
• LogD (pH = 7.4): 0.9243955
• Log P: 1.7481335
• 摩尔折射率: 96.0759 cm^3
• 极化性: 35.154564 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5