2-[2-chloro-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide

• ChemBase编号: 702086
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N(C(c1cnccc1)C)(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12(14-4-3-7-20-9-14)21(2)10-13-5-6-16(15(18)8-13)23-11-17(19)22/h3-9,12H,10-11H2,1-2H3,(H2,19,22)
• InChIKey: YDMQGLQRSHFMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[methyl(1-pyridin-3-ylethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.39243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54184806
• LogD (pH = 7.4): 1.2257239
• Log P: 1.9554324
• 摩尔折射率: 90.65 cm^3
• 极化性: 35.365307 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: 1.79
• LOG S: -1.86
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7