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

• ChemBase编号: 554445
• 分子式: C27H26FN3O2S
• 平均质量: 475.5776432
• 单一同位素质量: 475.17297631
• SMILES: n1c(CC(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)csc1C
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1csc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C27H26FN3O2S/c1-20-30-25(19-34-20)16-27(32)31(17-22-9-12-29-13-10-22)18-23-3-2-4-26(15-23)33-14-11-21-5-7-24(28)8-6-21/h2-10,12-13,15,19H,11,14,16-18H2,1H3
• InChIKey: JZDVINIEDKTVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(2-methyl-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): 4.537593
• LogD (pH = 7.4): 4.6469135
• Log P: 4.64855
• 摩尔折射率: 131.3738 cm^3
• 极化性: 50.250736 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -6.49
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 10