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

• ChemBase编号: 528933
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(cc(o1)CNC(=O)CCc1c[nH]c2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c25-20(8-7-14-12-22-18-6-2-1-5-17(14)18)23-13-16-10-19(24-26-16)15-4-3-9-21-11-15/h1-6,9-12,22H,7-8,13H2,(H,23,25)
• InChIKey: TWYRLTLRTGWNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.747101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3794663
• LogD (pH = 7.4): 2.3952746
• Log P: 2.395481
• 摩尔折射率: 98.3114 cm^3
• 极化性: 39.76151 Å^3
• 极化表面积: 83.81 Å^2