2-(2-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 394406
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(CN(Cc2cnccc2)CCC)c(OCC(=O)N)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OCC(=O)N)Cc1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-2-10-21(12-15-6-5-9-20-11-15)13-16-7-3-4-8-17(16)23-14-18(19)22/h3-9,11H,2,10,12-14H2,1H3,(H2,19,22)
• InChIKey: CIMLTHHFBKAWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[propyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.445284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61584795
• LogD (pH = 7.4): 1.1439095
• Log P: 1.8141431
• 摩尔折射率: 90.699 cm^3
• 极化性: 35.319813 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 1.72
• LOG S: -1.65
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 9