2-(dimethylamino)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 687951
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C17H21N3O2/c1-13-7-4-5-9-15(13)22-17-14(8-6-10-18-17)11-19-16(21)12-20(2)3/h4-10H,11-12H2,1-3H3,(H,19,21)
• InChIKey: PCEHBHQHVSNUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.9587755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20719627
• LogD (pH = 7.4): 1.8451052
• Log P: 2.199853
• 摩尔折射率: 86.8428 cm^3
• 极化性: 33.464603 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5