3-fluoro-4-methoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 376573
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2cc(c(cc2)OC)F)cccn1
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H20FN3O3/c1-24-16-5-4-13(11-15(16)19)18(23)21-12-14-3-2-6-20-17(14)22-7-9-25-10-8-22/h2-6,11H,7-10,12H2,1H3,(H,21,23)
• InChIKey: RXMDHEMBPPAFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• 别名: 3-fluoro-4-methoxy-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.383377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3577789
• LogD (pH = 7.4): 2.0014114
• Log P: 2.0233946
• 摩尔折射率: 92.985 cm^3
• 极化性: 34.399437 Å^3
• 极化表面积: 63.69 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: 1.98
• LOG S: -3.94
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4