N-(2,3-dihydro-1H-inden-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 533348
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H24N2O3/c27-24(25-20-11-17-6-3-4-7-18(17)12-20)23-14-22(29-26-23)15-28-21-10-9-16-5-1-2-8-19(16)13-21/h3-4,6-7,9-10,13-14,20H,1-2,5,8,11-12,15H2,(H,25,27)
• InChIKey: DKFCWMWNDUFYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.849805
• LogD (pH = 7.4): 4.8498
• Log P: 4.849805
• 摩尔折射率: 111.886 cm^3
• 极化性: 42.128826 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.05
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5