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

• ChemBase编号: 677095
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(CNC(=O)C2OCCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CCCO1
• InChI: InChI=1S/C18H20N2O4/c1-22-14-7-2-3-8-15(14)24-18-13(6-4-10-19-18)12-20-17(21)16-9-5-11-23-16/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,20,21)
• InChIKey: BBZWNFGBVANEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0808375
• LogD (pH = 7.4): 2.0808928
• Log P: 2.080894
• 摩尔折射率: 88.5755 cm^3
• 极化性: 34.510204 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: 1.6
• LOG S: -2.98
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5