4-(4-fluorophenyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 739560
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: n1c(occ1CN1CC=C(c2ccc(cc2)F)CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H21FN2O/c1-13(2)18-20-17(12-22-18)11-21-9-7-15(8-10-21)14-3-5-16(19)6-4-14/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: MZGHPNCCMDRPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3650374
• LogD (pH = 7.4): 3.52529
• Log P: 3.6075451
• 摩尔折射率: 86.128 cm^3
• 极化性: 32.671 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.59
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4