5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase编号: 737684
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C23H25N3O4/c1-28-21-8-9-22(19-7-3-2-6-18(19)21)29-15-17-13-20(24-30-17)23(27)26-12-11-25-10-4-5-16(25)14-26/h2-3,6-9,13,16H,4-5,10-12,14-15H2,1H3
• InChIKey: IYCMHVWVVFNTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole
• 别名: 2-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.040662065
• LogD (pH = 7.4): 1.7323267
• Log P: 2.6529264
• 摩尔折射率: 113.1278 cm^3
• 极化性: 44.24336 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.31
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4