N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 597906
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2[nH]ccc2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-6-3-7-14(2)17(13)24-19-15(8-4-11-21-19)12-22-18(23)16-9-5-10-20-16/h3-11,20H,12H2,1-2H3,(H,22,23)
• InChIKey: VYBLEPGCEFQZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.788007
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6757708
• LogD (pH = 7.4): 3.6758347
• Log P: 3.6758356
• 摩尔折射率: 93.7618 cm^3
• 极化性: 35.26703 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.51
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5