3-chloro-5-({3-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 572039
• 分子式: C20H19ClN4O4
• 平均质量: 414.84226
• 单一同位素质量: 414.10948279
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H19ClN4O4/c21-14-8-17(12-23-10-14)27-13-18-9-19(24-29-18)20(26)25-6-3-15(4-7-25)28-16-2-1-5-22-11-16/h1-2,5,8-12,15H,3-4,6-7,13H2
• InChIKey: HRKUPMZOTAAWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2601119
• LogD (pH = 7.4): 1.3283879
• Log P: 1.329348
• 摩尔折射率: 105.4283 cm^3
• 极化性: 40.214012 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.63
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6