3-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 399671
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(cc(c2c1cccc2)CNCc1noc(c1)CC(C)C)CCC(=O)N
• Canonical SMILES: CC(Cc1onc(c1)CNCc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)9-17-10-16(23-26-17)12-22-11-15-13-24(8-7-20(21)25)19-6-4-3-5-18(15)19/h3-6,10,13-14,22H,7-9,11-12H2,1-2H3,(H2,21,25)
• InChIKey: HEMYAAKCALTOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]indol-1-yl}propanamide
• 别名: 3-[3-({[(5-isobutylisoxazol-3-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.420204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34992045
• LogD (pH = 7.4): 1.9981096
• Log P: 2.386248
• 摩尔折射率: 102.2511 cm^3
• 极化性: 40.33475 Å^3
• 极化表面积: 86.08 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 86.08 Å^2
• 可自由旋转的化学键: 9