2-(3,5-difluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 779368
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H20F2N2O2/c20-15-8-14(9-16(21)11-15)10-19(24)23(13-18-5-3-7-25-18)12-17-4-1-2-6-22-17/h1-2,4,6,8-9,11,18H,3,5,7,10,12-13H2
• InChIKey: COVTUEWDCPYHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-difluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3,5-difluorophenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5259845
• LogD (pH = 7.4): 2.5434415
• Log P: 2.5436692
• 摩尔折射率: 89.6022 cm^3
• 极化性: 34.296516 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.41
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6