2-[3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 409736
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N(C(c1cnccc1)C)(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-13(15-6-4-8-19-10-15)20(2)11-14-5-3-7-16(9-14)22-12-17(18)21/h3-10,13H,11-12H2,1-2H3,(H2,18,21)
• InChIKey: YMHUJEDAIORTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[methyl(1-pyridin-3-ylethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.498109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2634382
• LogD (pH = 7.4): 0.51079017
• Log P: 1.3513877
• 摩尔折射率: 85.8452 cm^3
• 极化性: 33.476204 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.14
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7