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

• ChemBase编号: 519401
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C(=O)C)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)C)Cc1ccccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-16(23)22(15-18-8-4-5-10-20-18)14-17-7-6-9-19(13-17)24-12-11-21(2)3/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: MIXUMYKIFWZMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4947778
• LogD (pH = 7.4): 0.2082978
• Log P: 1.5907828
• 摩尔折射率: 95.2877 cm^3
• 极化性: 37.164074 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7