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

• ChemBase编号: 368141
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H28N4O3/c30-25(29-13-11-28(12-14-29)17-21-7-3-4-10-26-21)24-16-23(32-27-24)18-31-22-9-8-19-5-1-2-6-20(19)15-22/h3-4,7-10,15-16H,1-2,5-6,11-14,17-18H2
• InChIKey: SHUAVKPYWALTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1-(2-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2022443
• LogD (pH = 7.4): 3.393014
• Log P: 3.3960834
• 摩尔折射率: 122.4189 cm^3
• 极化性: 46.446716 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.14
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6