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

• ChemBase编号: 626062
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c(CNC(=O)c2ncccc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-17(16-10-4-5-11-19-16)21-13-14-7-6-12-20-18(14)23-15-8-2-1-3-9-15/h1-12H,13H2,(H,21,22)
• InChIKey: GCXZEWDRFWLODU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8172028
• LogD (pH = 7.4): 2.8172843
• Log P: 2.8172855
• 摩尔折射率: 86.5142 cm^3
• 极化性: 33.131138 Å^3
• 极化表面积: 64.11 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: 3.03
• LOG S: -4.57
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5