2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 767420
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1oc(cc1CNC(=O)CC1c2c(CC1)cccc2)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)9-17-11-16(21-23-17)12-20-19(22)10-15-8-7-14-5-3-4-6-18(14)15/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,20,22)
• InChIKey: OKGFZIYOOHHFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-isobutyl-3-isoxazolyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.19
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 90.8288 cm^3
• 极化性: 34.63786 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.136244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4331715
• LogD (pH = 7.4): 3.4331727
• Log P: 3.4331727