N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 726046
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C(N2CCOCC2)c2cnccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H21F2N3O2/c21-15-3-4-17(22)16(12-15)20(5-6-20)24-19(26)18(14-2-1-7-23-13-14)25-8-10-27-11-9-25/h1-4,7,12-13,18H,5-6,8-11H2,(H,24,26)
• InChIKey: VNSQLHSLHWMHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.652611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9012003
• LogD (pH = 7.4): 1.9831846
• Log P: 1.984353
• 摩尔折射率: 96.2133 cm^3
• 极化性: 36.938267 Å^3
• 极化表面积: 54.46 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: 1.45
• LOG S: -1.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5