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

• ChemBase编号: 688324
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(C(=O)NC2c3c(CCC2)cccc3)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c25-22(23-20-12-6-10-17-9-4-5-11-19(17)20)21-15-18(24-26-21)14-13-16-7-2-1-3-8-16/h1-5,7-9,11,15,20H,6,10,12-14H2,(H,23,25)
• InChIKey: FXQRPTJEEZSOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.455652
• LogD (pH = 7.4): 4.4556284
• Log P: 4.455653
• 摩尔折射率: 102.0614 cm^3
• 极化性: 38.4234 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.24
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5