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

• ChemBase编号: 472671
• 分子式: C21H21ClN4O4
• 平均质量: 428.86884
• 单一同位素质量: 428.12513285
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H21ClN4O4/c22-15-8-18(11-23-10-15)29-14-19-9-20(25-30-19)21(27)26-7-3-5-17(12-26)28-13-16-4-1-2-6-24-16/h1-2,4,6,8-11,17H,3,5,7,12-14H2
• InChIKey: RKCFNUBEJXYCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 3-chloro-5-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 3-chloro-5-[(3-{[3-(2-pyridinylmethoxy)-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): 1.8925364
• LogD (pH = 7.4): 1.9015547
• Log P: 1.9016708
• 摩尔折射率: 109.7892 cm^3
• 极化性: 42.052326 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -4.46
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7