1-[3-({3-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 747972
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O5/c1-15(24)16-6-5-8-18(12-16)27-14-19-13-20(22-28-19)21(25)23-10-4-3-7-17(23)9-11-26-2/h5-6,8,12-13,17H,3-4,7,9-11,14H2,1-2H3
• InChIKey: OKRPYHHIAVQQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9892019
• LogD (pH = 7.4): 1.9892019
• Log P: 1.9892019
• 摩尔折射率: 105.077 cm^3
• 极化性: 39.738804 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.31
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7