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

• ChemBase编号: 860389
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cn(c2c1cccc2)CCC(=O)N)Cc1cscc1)C
• InChI: InChI=1S/C21H27N3OS/c1-16(2)11-23(12-17-8-10-26-15-17)13-18-14-24(9-7-21(22)25)20-6-4-3-5-19(18)20/h3-6,8,10,14-16H,7,9,11-13H2,1-2H3,(H2,22,25)
• InChIKey: LHSRLETVVYOVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(2-methylpropyl)(thiophen-3-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[(2-methylpropyl)(thiophen-3-ylmethyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[isobutyl(3-thienylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.454447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5067593
• LogD (pH = 7.4): 1.7842621
• Log P: 3.8943524
• 摩尔折射率: 108.6527 cm^3
• 极化性: 43.1008 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.48
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 9