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

• ChemBase编号: 750687
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C25H29N3O2/c1-20-10-12-22(13-11-20)25(29)28(19-23-8-4-5-14-26-23)18-21-7-6-9-24(17-21)30-16-15-27(2)3/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: LHMKCNTYWJXPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-4-methyl-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): 0.87283194
• LogD (pH = 7.4): 2.5758953
• Log P: 3.9583786
• 摩尔折射率: 120.9994 cm^3
• 极化性: 46.477688 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: 2.96
• LOG S: -4.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8