2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one

• ChemBase编号: 493746
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C19H27NO4/c1-19(2,18(22)20-8-9-23-13-14(11-20)12-21)24-17-7-6-15-4-3-5-16(15)10-17/h6-7,10,14,21H,3-5,8-9,11-13H2,1-2H3
• InChIKey: SCZANIJGQDXQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methylpropan-1-one
• 别名: {4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0883665
• LogD (pH = 7.4): 2.0883665
• Log P: 2.0883665
• 摩尔折射率: 92.234 cm^3
• 极化性: 35.861492 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.357739

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4