2-(dimethylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 469036
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CN(C)C)cccn1
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-7-5-8-14(2)17(13)23-18-15(9-6-10-19-18)11-20-16(22)12-21(3)4/h5-10H,11-12H2,1-4H3,(H,20,22)
• InChIKey: ZFNQLRMRNHKHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.052168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72061807
• LogD (pH = 7.4): 2.358527
• Log P: 2.7132745
• 摩尔折射率: 91.884 cm^3
• 极化性: 35.230736 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: 2.82
• LOG S: -2.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5