N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 588097
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c(CNC(=O)c2ccncc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H17N3O2/c1-14-5-2-3-7-17(14)24-19-16(6-4-10-21-19)13-22-18(23)15-8-11-20-12-9-15/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: ZRELYXZTAHEADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.006508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9416919
• LogD (pH = 7.4): 2.9448164
• Log P: 2.9448566
• 摩尔折射率: 91.9274 cm^3
• 极化性: 34.891167 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: 3.18
• LOG S: -4.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5