N-[(2-phenoxypyridin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 779903
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c(CNC(=O)c2ccncc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-17(14-8-11-19-12-9-14)21-13-15-5-4-10-20-18(15)23-16-6-2-1-3-7-16/h1-12H,13H2,(H,21,22)
• InChIKey: BJQIJSMJTFZBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]pyridine-4-carboxamide
• 别名: N-[(2-phenoxy-3-pyridinyl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.0065565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.42827
• LogD (pH = 7.4): 2.431395
• Log P: 2.431435
• 摩尔折射率: 86.8862 cm^3
• 极化性: 33.125515 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: 2.68
• LOG S: -4.14
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5