4-fluoro-N-[2-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 531879
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: C(=O)(NCC(Oc1c(ccc(c1)CN(C(C)C)C)OC)C)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1OC(CNC(=O)c1ccc(cc1)F)C)CN(C(C)C)C
• InChI: InChI=1S/C22H29FN2O3/c1-15(2)25(4)14-17-6-11-20(27-5)21(12-17)28-16(3)13-24-22(26)18-7-9-19(23)10-8-18/h6-12,15-16H,13-14H2,1-5H3,(H,24,26)
• InChIKey: CLWOGVLYEOEBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[2-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 4-fluoro-N-[2-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)propyl]benzamide
• 别名: 4-fluoro-N-[2-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.731427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5407958
• LogD (pH = 7.4): 2.060844
• Log P: 3.8079972
• 摩尔折射率: 109.3938 cm^3
• 极化性: 41.859627 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7