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

• ChemBase编号: 510527
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1c(cc(o1)CN1C(c2ccc(cc2)F)CCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H18FN3O/c20-15-8-6-14(7-9-15)19-5-3-11-23(19)13-16-12-18(22-24-16)17-4-1-2-10-21-17/h1-2,4,6-10,12,19H,3,5,11,13H2
• InChIKey: PJEKROCXZMQLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3916351
• LogD (pH = 7.4): 3.1363306
• Log P: 3.7331822
• 摩尔折射率: 90.1957 cm^3
• 极化性: 35.61776 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: 1.79
• LOG S: -2.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4