1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 662890
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c21-13-18(23)8-3-10-20(11-9-18)17(22)7-6-14-12-19-16-5-2-1-4-15(14)16/h1-2,4-5,12,19,21,23H,3,6-11,13H2
• InChIKey: GCZZOELKTPSYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 4-(hydroxymethyl)-1-[3-(1H-indol-3-yl)propanoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.833788
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.86382306
• LogD (pH = 7.4): 0.86382306
• Log P: 0.86382324
• 摩尔折射率: 89.2195 cm^3
• 极化性: 35.66125 Å^3
• 极化表面积: 76.56 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: 3
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4