1-methyl-2-phenyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 643642
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H29N3O3/c1-28-13-14-29(17-25(28)20-8-3-2-4-9-20)26(30)24-16-23(32-27-24)18-31-22-12-11-19-7-5-6-10-21(19)15-22/h2-4,8-9,11-12,15-16,25H,5-7,10,13-14,17-18H2,1H3
• InChIKey: GVBNOYPKYGREFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-methyl-2-phenyl-4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4342468
• LogD (pH = 7.4): 4.524174
• Log P: 4.592051
• 摩尔折射率: 124.7682 cm^3
• 极化性: 47.33861 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5