2-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 335123
• 分子式: C27H25FN2O3S
• 平均质量: 476.5624032
• 单一同位素质量: 476.15699189
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C27H25FN2O3S/c1-32-26-17-20(11-12-25(26)33-15-13-22-8-6-16-34-22)18-30(19-21-7-4-5-14-29-21)27(31)23-9-2-3-10-24(23)28/h2-12,14,16-17H,13,15,18-19H2,1H3
• InChIKey: HHQNNJKRKAQXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-fluoro-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3196993
• LogD (pH = 7.4): 5.337132
• Log P: 5.337359
• 摩尔折射率: 130.9866 cm^3
• 极化性: 49.83481 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -7.15
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9