4-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 463100
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(cc(o1)CN1CC(C1)c1ccncc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1noc(c1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H23N3O/c1-2-4-15(5-3-1)18-10-17(22-20-18)13-21-11-16(12-21)14-6-8-19-9-7-14/h6-10,15-16H,1-5,11-13H2
• InChIKey: GNDYDGQVTNBRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(3-cyclohexyl-5-isoxazolyl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98726285
• LogD (pH = 7.4): 2.503966
• Log P: 2.7279513
• 摩尔折射率: 86.9648 cm^3
• 极化性: 33.325542 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.91
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4