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

• ChemBase编号: 481846
• 分子式: C20H18ClN3O4S
• 平均质量: 431.89262
• 单一同位素质量: 431.07065475
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H18ClN3O4S/c21-14-7-15(10-22-9-14)27-12-16-8-17(23-28-16)20(26)24-5-1-3-13(11-24)19(25)18-4-2-6-29-18/h2,4,6-10,13H,1,3,5,11-12H2
• InChIKey: DZJWWCLLRGZYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7899528
• LogD (pH = 7.4): 2.7909353
• Log P: 2.7909477
• 摩尔折射率: 108.5359 cm^3
• 极化性: 41.03786 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6