1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(1H-indol-3-yl)butan-1-one

• ChemBase编号: 555281
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c21-12-14-11-20(8-9-23-13-14)18(22)7-3-4-15-10-19-17-6-2-1-5-16(15)17/h1-2,5-6,10,14,19,21H,3-4,7-9,11-13H2
• InChIKey: BHGFUVPZEKETGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(1H-indol-3-yl)butan-1-one
• 别名: {4-[4-(1H-indol-3-yl)butanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.29563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3844861
• LogD (pH = 7.4): 1.3844863
• Log P: 1.3844863
• 摩尔折射率: 89.1939 cm^3
• 极化性: 35.734615 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 1.45
• LOG S: -2.75
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5