N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 461812
• 分子式: C32H28FN3O2S
• 平均质量: 537.6470232
• 单一同位素质量: 537.18862637
• SMILES: n1c(scc1CC(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1csc(n1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C32H28FN3O2S/c33-28-11-9-24(10-12-28)15-18-38-30-8-4-5-26(19-30)22-36(21-25-13-16-34-17-14-25)31(37)20-29-23-39-32(35-29)27-6-2-1-3-7-27/h1-14,16-17,19,23H,15,18,20-22H2
• InChIKey: RYRNTRKYDABAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(2-phenyl-1,3-thiazol-4-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4405065
• LogD (pH = 7.4): 6.5486345
• Log P: 6.550256
• 摩尔折射率: 162.0347 cm^3
• 极化性: 58.758804 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -8.1
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 11