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

• ChemBase编号: 374587
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H20N4O3S/c1-13-5-6-14(11-21-13)25-12-15-10-16(22-26-15)19(24)23-8-3-2-4-17(23)18-20-7-9-27-18/h5-7,9-11,17H,2-4,8,12H2,1H3
• InChIKey: JYXXIEGUDRUDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 2-methyl-5-({3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 2-methyl-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): 1.7320123
• LogD (pH = 7.4): 1.9374504
• Log P: 1.9408895
• 摩尔折射率: 100.423 cm^3
• 极化性: 38.0591 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: 2.01
• LOG S: -4.2
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5