1-[4-({3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 586270
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C25H26N2O5/c1-17-5-3-4-6-24(17)31-21-11-13-27(14-12-21)25(29)23-15-22(32-26-23)16-30-20-9-7-19(8-10-20)18(2)28/h3-10,15,21H,11-14,16H2,1-2H3
• InChIKey: YXLSJJCCYKLXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.231717
• LogD (pH = 7.4): 3.231717
• Log P: 3.231717
• 摩尔折射率: 120.3813 cm^3
• 极化性: 45.531353 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7