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

• ChemBase编号: 538628
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(CNC(=O)C2COCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1COCC1
• InChI: InChI=1S/C18H20N2O4/c1-22-15-6-2-3-7-16(15)24-18-13(5-4-9-19-18)11-20-17(21)14-8-10-23-12-14/h2-7,9,14H,8,10-12H2,1H3,(H,20,21)
• InChIKey: YHAMFPROOTZIRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7533455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7695497
• LogD (pH = 7.4): 1.7696058
• Log P: 1.7696065
• 摩尔折射率: 88.8315 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: 1.24
• LOG S: -2.76
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5