N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 446122
• 分子式: C25H22FN3O2S
• 平均质量: 447.5244832
• 单一同位素质量: 447.14167618
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)scnc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cncs1)Cc1ccncc1
• InChI: InChI=1S/C25H22FN3O2S/c26-22-6-4-19(5-7-22)10-13-31-23-3-1-2-21(14-23)17-29(16-20-8-11-27-12-9-20)25(30)24-15-28-18-32-24/h1-9,11-12,14-15,18H,10,13,16-17H2
• InChIKey: JZRYTESXBADGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1823077
• LogD (pH = 7.4): 4.29029
• Log P: 4.291909
• 摩尔折射率: 123.0378 cm^3
• 极化性: 46.4621 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 3.32
• LOG S: -5.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9