2-(2,4-difluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 837452
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: N1(C(CNC(=O)Cc2c(cc(cc2)F)F)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(Cc1ccc(cc1F)F)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H21F2N3O2/c20-16-4-3-14(17(21)11-16)10-19(25)23-13-18(15-2-1-5-22-12-15)24-6-8-26-9-7-24/h1-5,11-12,18H,6-10,13H2,(H,23,25)
• InChIKey: IGCVZSWQFOXPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2,4-difluorophenyl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.720729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3239605
• LogD (pH = 7.4): 1.6729562
• Log P: 1.6798433
• 摩尔折射率: 93.7368 cm^3
• 极化性: 35.824497 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6