3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide

• ChemBase编号: 317017
• 分子式: C28H27FN2O2
• 平均质量: 442.5245832
• 单一同位素质量: 442.20565633
• SMILES: C(=O)(c1cc(F)ccc1)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H27FN2O2/c1-31(20-24-9-4-7-22-6-2-3-11-27(22)24)19-21-12-14-26(15-13-21)33-17-16-30-28(32)23-8-5-10-25(29)18-23/h2-15,18H,16-17,19-20H2,1H3,(H,30,32)
• InChIKey: ZVPYWWMXWPRQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• IUPAC传统名: 3-fluoro-N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]benzamide
• 别名: 3-fluoro-N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.302041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2613535
• LogD (pH = 7.4): 3.827491
• Log P: 5.4896603
• 摩尔折射率: 130.4072 cm^3
• 极化性: 50.93417 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.58
• LOG S: -6.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9