3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 759536
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: c1(cc(no1)Cl)C(=O)NCC1CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Clc1noc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H17ClFN3O2/c17-15-7-14(23-20-15)16(22)19-8-11-5-6-21(9-11)10-12-3-1-2-4-13(12)18/h1-4,7,11H,5-6,8-10H2,(H,19,22)
• InChIKey: UIACIIZLKZXWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-chloro-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.145471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3669096
• LogD (pH = 7.4): 1.3980379
• Log P: 2.1079006
• 摩尔折射率: 87.617 cm^3
• 极化性: 32.315353 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5