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

• ChemBase编号: 699441
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)F)Cc1ccccn1)C
• InChI: InChI=1S/C24H26FN3O2/c1-27(2)14-15-30-23-8-5-6-19(16-23)17-28(18-22-7-3-4-13-26-22)24(29)20-9-11-21(25)12-10-20/h3-13,16H,14-15,17-18H2,1-2H3
• InChIKey: XOZUYNWZIJCYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-4-fluoro-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): 0.5021125
• LogD (pH = 7.4): 2.2051759
• Log P: 3.5876591
• 摩尔折射率: 116.1746 cm^3
• 极化性: 44.343933 Å^3
• 极化表面积: 45.67 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: 2.68
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8