N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 390660
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC1OCCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H21FN2O2/c20-17-5-3-16(4-6-17)13-22(14-18-2-1-11-24-18)19(23)12-15-7-9-21-10-8-15/h3-10,18H,1-2,11-14H2
• InChIKey: NSEPABVRAGVXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-(4-fluorobenzyl)-2-pyridin-4-yl-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): 2.2061715
• LogD (pH = 7.4): 2.3178113
• Log P: 2.3194952
• 摩尔折射率: 89.908 cm^3
• 极化性: 34.583603 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: 2.19
• LOG S: -2.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6