1-(4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethan-1-one

• ChemBase编号: 395595
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1CCN(CC1)C1CCCC1)C(=O)C
• InChI: InChI=1S/C23H29N3O5/c1-16(27)17-7-8-21(22(13-17)29-2)30-15-19-14-20(24-31-19)23(28)26-11-9-25(10-12-26)18-5-3-4-6-18/h7-8,13-14,18H,3-6,9-12,15H2,1-2H3
• InChIKey: RFJRITGQMMZWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}-3-methoxyphenyl)ethanone
• 别名: 1-[4-({3-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-isoxazolyl}methoxy)-3-methoxyphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11183659
• LogD (pH = 7.4): 1.7521018
• Log P: 2.1102347
• 摩尔折射率: 116.2824 cm^3
• 极化性: 44.20316 Å^3
• 极化表面积: 85.11 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: 2.2
• LOG S: -2.88
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6