1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 472855
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(cn(c(c1)CN1CC(COCC1)CO)C)C(=O)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C14H22N2O3/c1-11(18)13-5-14(15(2)7-13)8-16-3-4-19-10-12(6-16)9-17/h5,7,12,17H,3-4,6,8-10H2,1-2H3
• InChIKey: NBNONDBITPXOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.248135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4628104
• LogD (pH = 7.4): -0.2531834
• Log P: -0.15896522
• 摩尔折射率: 74.4607 cm^3
• 极化性: 28.544289 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.09
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4