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

• ChemBase编号: 850102
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCCCCCC1
• InChI: InChI=1S/C22H28N2O3/c25-22(24-12-6-2-1-3-7-13-24)21-15-20(27-23-21)16-26-19-11-10-17-8-4-5-9-18(17)14-19/h10-11,14-15H,1-9,12-13,16H2
• InChIKey: XBLFNYUDBSZOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.700195
• LogD (pH = 7.4): 4.700195
• Log P: 4.700195
• 摩尔折射率: 105.7793 cm^3
• 极化性: 39.909058 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4