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

• ChemBase编号: 386045
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCNC(=O)C)cccn1
• Canonical SMILES: O=C(CCNC(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-4-7-14(2)18(13)25-19-16(8-5-10-21-19)12-22-17(24)9-11-20-15(3)23/h4-8,10H,9,11-12H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: CDUXLNGXUTWSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.760719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9534405
• LogD (pH = 7.4): 1.9535046
• Log P: 1.9535054
• 摩尔折射率: 95.9579 cm^3
• 极化性: 36.757416 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7