2-[({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase编号: 752399
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H16FN3O2S/c20-14-4-2-13(3-5-14)16-8-11-23(16)18(24)17-7-6-15(25-17)12-26-19-21-9-1-10-22-19/h1-7,9-10,16H,8,11-12H2
• InChIKey: SDQHITGBDVLQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]furan-2-yl}methyl)sulfanyl]pyrimidine
• 别名: 2-{[(5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2-furyl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9150746
• LogD (pH = 7.4): 2.9151425
• Log P: 2.9151435
• 摩尔折射率: 98.7788 cm^3
• 极化性: 36.8411 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5