1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 566323
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H24N2O3/c1-19-12-14(15-5-2-3-6-16(15)19)11-17(22)20-9-4-7-18(23,13-21)8-10-20/h2-3,5-6,12,21,23H,4,7-11,13H2,1H3
• InChIKey: VNHWTXQZODMCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-[(1-methyl-1H-indol-3-yl)acetyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64293057
• LogD (pH = 7.4): 0.6429305
• Log P: 0.6429306
• 摩尔折射率: 89.5152 cm^3
• 极化性: 35.57899 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.17
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3