({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 433878
• 分子式: C18H21FN4O3S
• 平均质量: 392.4477432
• 单一同位素质量: 392.13183977
• SMILES: c1(n(c(cn1)CN(C(c1nocc1)C)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)C)c1ccon1
• InChI: InChI=1S/C18H21FN4O3S/c1-13(17-8-9-26-21-17)22(2)12-15-10-20-18(27(3,24)25)23(15)11-14-6-4-5-7-16(14)19/h4-10,13H,11-12H2,1-3H3
• InChIKey: JBCXVWLSNQVCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0417032
• LogD (pH = 7.4): 2.070459
• Log P: 2.070838
• 摩尔折射率: 100.6619 cm^3
• 极化性: 38.699055 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -0.51
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6