3-(3-{[ethyl(4-hydroxybutyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 453257
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CC)CCCCO
• Canonical SMILES: OCCCCN(Cc1cn(c2c1cccc2)CCC(=O)N)CC
• InChI: InChI=1S/C18H27N3O2/c1-2-20(10-5-6-12-22)13-15-14-21(11-9-18(19)23)17-8-4-3-7-16(15)17/h3-4,7-8,14,22H,2,5-6,9-13H2,1H3,(H2,19,23)
• InChIKey: KSEGDHVYAZXRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[ethyl(4-hydroxybutyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[ethyl(4-hydroxybutyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[ethyl(4-hydroxybutyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.853551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0440235
• LogD (pH = 7.4): -0.9523138
• Log P: 1.3891624
• 摩尔折射率: 93.741 cm^3
• 极化性: 37.314262 Å^3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.76
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 10