N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide

• ChemBase编号: 439256
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c1(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H16FN3O3/c1-25-19-14(7-5-11-22-19)17(24)23-12-13-6-4-10-21-18(13)26-16-9-3-2-8-15(16)20/h2-11H,12H2,1H3,(H,23,24)
• InChIKey: CQMUONLVZYCLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 12.9485655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0108032
• LogD (pH = 7.4): 3.0109208
• Log P: 3.0109234
• 摩尔折射率: 93.8793 cm^3
• 极化性: 35.348484 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.21
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5