2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 441388
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27NO2/c25-22(16-19-11-10-18-6-4-5-9-21(18)19)24-17-23(12-14-26-15-13-23)20-7-2-1-3-8-20/h1-9,19H,10-17H2,(H,24,25)
• InChIKey: CKYYJCLLEUPPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.967236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7426023
• LogD (pH = 7.4): 3.7426026
• Log P: 3.7426026
• 摩尔折射率: 104.2597 cm^3
• 极化性: 40.559155 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.01
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5