3-(3-{[methyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 620576
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(Cc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C23H27N3O2/c1-3-13-28-20-8-6-7-18(14-20)15-25(2)16-19-17-26(12-11-23(24)27)22-10-5-4-9-21(19)22/h3-10,14,17H,1,11-13,15-16H2,2H3,(H2,24,27)
• InChIKey: APAYCDINQXQIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[methyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[methyl({[3-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[[3-(allyloxy)benzyl](methyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.623688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34446937
• LogD (pH = 7.4): 2.0133462
• Log P: 3.4431858
• 摩尔折射率: 113.4286 cm^3
• 极化性: 44.915752 Å^3
• 极化表面积: 60.49 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: 1
• Log P: 3.79
• LOG S: -5.19
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 10