5-{[benzyl(methyl)amino]methyl}-N-(1H-indol-6-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 657957
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1ccc2c(c1)[nH]cc2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-26(14-16-5-3-2-4-6-16)15-19-12-21(25-28-19)22(27)24-13-17-7-8-18-9-10-23-20(18)11-17/h2-12,23H,13-15H2,1H3,(H,24,27)
• InChIKey: YTVHMFNBNOAVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(1H-indol-6-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(1H-indol-6-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1H-indol-6-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.174067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6426456
• LogD (pH = 7.4): 3.0444272
• Log P: 3.207064
• 摩尔折射率: 109.835 cm^3
• 极化性: 42.43759 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7