2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 315543
• 分子式: C28H28FN3O3S
• 平均质量: 505.6036232
• 单一同位素质量: 505.18354099
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1c(OC)cccc1)CN(Cc1ncsc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)COc1ccc(cc1CN(Cc1cscn1)C)c1ccc(cc1)F
• InChI: InChI=1S/C28H28FN3O3S/c1-32(16-25-18-36-19-31-25)15-23-13-21(20-7-10-24(29)11-8-20)9-12-27(23)35-17-28(33)30-14-22-5-3-4-6-26(22)34-2/h3-13,18-19H,14-17H2,1-2H3,(H,30,33)
• InChIKey: GMFUXORYXDJDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(4'-fluoro-3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-4-biphenylyl)oxy]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.774256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7359192
• LogD (pH = 7.4): 4.449392
• Log P: 4.473155
• 摩尔折射率: 139.5946 cm^3
• 极化性: 54.846107 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.29
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10