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

• ChemBase编号: 361741
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1ccccn1)c1ccco1
• InChI: InChI=1S/C19H21N3O2/c1-14-16(21-19(24-14)18-9-6-12-23-18)13-22-11-5-3-8-17(22)15-7-2-4-10-20-15/h2,4,6-7,9-10,12,17H,3,5,8,11,13H2,1H3
• InChIKey: AHZOFYVRITWNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8429976
• LogD (pH = 7.4): 2.822854
• Log P: 2.873179
• 摩尔折射率: 101.2509 cm^3
• 极化性: 35.765453 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.06
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4