{6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine

• ChemBase编号: 1782
• 分子式: C23H27BrFNO2
• 平均质量: 448.3683832
• 单一同位素质量: 447.12091933
• SMILES: CN(CCCCCCOc1ccc(c(F)c1)C(=O)c1ccc(Br)cc1)CC=C
• Canonical SMILES: C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
• InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)(prop-2-en-1-yl)amine
• IUPAC传统名: {6-[4-(4-bromobenzoyl)-3-fluorophenoxy]hexyl}(methyl)prop-2-en-1-ylamine
• 别名: R048-8071

登记号

• CAS号: 161582-11-2
• PubChem SID: 46505901; 160965238
• PubChem CID: 1949

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0422175
• LogD (pH = 7.4): 4.3948054
• Log P: 6.402736
• 摩尔折射率: 116.8297 cm^3
• 极化性: 44.703552 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.57
• LOG S: -6.46
• 溶解度: 1.55e-04 g/l

详细说明

DrugBank - DB02016

Drug information: experimental