4-{1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 838381
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CC(C1)c1ccncc1)c1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-12-17(18(22-25-12)15-4-2-3-5-16(15)20)19(24)23-10-14(11-23)13-6-8-21-9-7-13/h2-9,14H,10-11H2,1H3
• InChIKey: GQFFBTOCXKHLDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6420252
• LogD (pH = 7.4): 2.7546535
• Log P: 2.7563553
• 摩尔折射率: 96.3414 cm^3
• 极化性: 37.237297 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3