6-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 392827
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C25H24N4O4/c30-25(29-12-4-7-21(15-29)31-16-19-6-1-2-10-26-19)24-14-22(33-28-24)17-32-20-8-9-23-18(13-20)5-3-11-27-23/h1-3,5-6,8-11,13-14,21H,4,7,12,15-17H2
• InChIKey: BNUQEAONTLZSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 6-({3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 6-[(3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.612436
• LogD (pH = 7.4): 2.6721451
• Log P: 2.6729531
• 摩尔折射率: 121.0626 cm^3
• 极化性: 47.578346 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: 2.29
• LOG S: -5.28
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 7