2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 717736
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(CC(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24FN3O2/c1-14-18(15(2)25-21-14)12-19(24)23-9-3-8-22(10-11-23)13-16-4-6-17(20)7-5-16/h4-7H,3,8-13H2,1-2H3
• InChIKey: RJTGQGHKMVCEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06698012
• LogD (pH = 7.4): 1.4719875
• Log P: 1.7211349
• 摩尔折射率: 95.9089 cm^3
• 极化性: 35.843605 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4