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

• ChemBase编号: 530929
• 分子式: C18H17ClN4O3S
• 平均质量: 404.87058
• 单一同位素质量: 404.0709891
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C18H17ClN4O3S/c19-12-7-13(10-20-9-12)25-11-14-8-15(22-26-14)18(24)23-5-2-1-3-16(23)17-21-4-6-27-17/h4,6-10,16H,1-3,5,11H2
• InChIKey: YFXOKQMFGZDHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.412404
• LogD (pH = 7.4): 2.4135494
• Log P: 2.413564
• 摩尔折射率: 100.6363 cm^3
• 极化性: 38.25462 Å^3
• 极化表面积: 81.35 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: 2.26
• LOG S: -4.05
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5