3-(3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 333810
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1cn(c2c1cccc2)CCC(=O)N)CC1CCCO1
• InChI: InChI=1S/C19H27N3O2/c1-2-21(14-16-6-5-11-24-16)12-15-13-22(10-9-19(20)23)18-8-4-3-7-17(15)18/h3-4,7-8,13,16H,2,5-6,9-12,14H2,1H3,(H2,20,23)
• InChIKey: OEBIBTGGSJJWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.47388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3749146
• LogD (pH = 7.4): 0.1047287
• Log P: 1.920531
• 摩尔折射率: 96.1934 cm^3
• 极化性: 38.49805 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.77
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 8