N-[(2-phenoxypyridin-3-yl)methyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 695748
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c(CNC(=O)Cc2ccncc2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(Cc1ccncc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c23-18(13-15-8-11-20-12-9-15)22-14-16-5-4-10-21-19(16)24-17-6-2-1-3-7-17/h1-12H,13-14H2,(H,22,23)
• InChIKey: KAVAPXZBGSXLPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.298209
• LogD (pH = 7.4): 2.4099154
• Log P: 2.4116006
• 摩尔折射率: 90.9376 cm^3
• 极化性: 35.182785 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.06
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6