N-[(2-phenoxypyridin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 430292
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(CNC(=O)C2COCC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(C1COCC1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-16(14-8-10-21-12-14)19-11-13-5-4-9-18-17(13)22-15-6-2-1-3-7-15/h1-7,9,14H,8,10-12H2,(H,19,20)
• InChIKey: POYRZRRHFUKHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.868084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9272121
• LogD (pH = 7.4): 1.9272768
• Log P: 1.9272777
• 摩尔折射率: 82.3683 cm^3
• 极化性: 31.97984 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5