N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 651087
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(CNC(=O)C2CCOCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CCOCC1
• InChI: InChI=1S/C19H22N2O4/c1-23-16-6-2-3-7-17(16)25-19-15(5-4-10-20-19)13-21-18(22)14-8-11-24-12-9-14/h2-7,10,14H,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: IREJPUWDOHNIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxane-4-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.859643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0582108
• LogD (pH = 7.4): 2.0582669
• Log P: 2.0582676
• 摩尔折射率: 93.5865 cm^3
• 极化性: 36.347797 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.32
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5