4-(hydroxymethyl)-1-(1-methyl-1H-indole-3-carbonyl)azepan-4-ol

• ChemBase编号: 708604
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-18-11-14(13-5-2-3-6-15(13)18)16(21)19-9-4-7-17(22,12-20)8-10-19/h2-3,5-6,11,20,22H,4,7-10,12H2,1H3
• InChIKey: QWFJXJFGRLENFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(1-methyl-1H-indole-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(1-methylindole-3-carbonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66276515
• LogD (pH = 7.4): 0.6627651
• Log P: 0.66276526
• 摩尔折射率: 85.4638 cm^3
• 极化性: 33.528954 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.54
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2