3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 490545
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(C(=O)NC2c3c(CCC2)cccc3)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O2/c24-21(22-19-12-6-10-16-9-4-5-11-18(16)19)20-14-17(23-25-20)13-15-7-2-1-3-8-15/h1-5,7-9,11,19-20H,6,10,12-14H2,(H,22,24)
• InChIKey: MUKJFJMQGHGIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.544185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.075579
• LogD (pH = 7.4): 4.0862036
• Log P: 4.086341
• 摩尔折射率: 96.7042 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.58
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4