2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 746090
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CC1c2c(CC1)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C19H27NO3/c1-20(13-19(14-21)8-10-23-11-9-19)18(22)12-16-7-6-15-4-2-3-5-17(15)16/h2-5,16,21H,6-14H2,1H3
• InChIKey: RCOFHCPMUQHEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5517029
• LogD (pH = 7.4): 1.5517033
• Log P: 1.5517035
• 摩尔折射率: 90.8361 cm^3
• 极化性: 35.250877 Å^3
• 极化表面积: 49.77 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: 1.56
• LOG S: -2.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5