3-chloro-5-({3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 788604
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H21ClN4O3/c19-13-6-15(9-20-8-13)25-12-16-7-17(21-26-16)18(24)23-10-14(11-23)22-4-2-1-3-5-22/h6-9,14H,1-5,10-12H2
• InChIKey: BCEAKWPJJIPDSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[3-(piperidin-1-yl)azetidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-({3-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]isoxazol-5-yl}methoxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.092266485
• LogD (pH = 7.4): 1.4225309
• Log P: 1.6520619
• 摩尔折射率: 97.4633 cm^3
• 极化性: 37.138897 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5