N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 716291
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(c(c(CNC(=O)C(N2CCOCC2)c2cnccc2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H21F2N3O3/c1-26-15-5-4-13(16(20)17(15)21)12-23-19(25)18(14-3-2-6-22-11-14)24-7-9-27-10-8-24/h2-6,11,18H,7-10,12H2,1H3,(H,23,25)
• InChIKey: BMLDELJTUZEERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.506884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3610173
• LogD (pH = 7.4): 1.4363039
• Log P: 1.4373485
• 摩尔折射率: 95.5757 cm^3
• 极化性: 36.541286 Å^3
• 极化表面积: 63.69 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: 0.72
• LOG S: -1.27
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6