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

• ChemBase编号: 640624
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H28N2O4/c1-4-12-24(13-5-2)14-6-7-15-26(24)23(28)22-16-21(30-25-22)17-29-20-10-8-19(9-11-20)18(3)27/h4-5,8-11,16H,1-2,6-7,12-15,17H2,3H3
• InChIKey: MEWYDWLHGWWJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9398084
• LogD (pH = 7.4): 3.9398084
• Log P: 3.9398084
• 摩尔折射率: 116.8931 cm^3
• 极化性: 44.045082 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.46
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9