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

• ChemBase编号: 554959
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-26(13-15-7-3-2-4-8-15)14-16-11-19(25-28-16)21(27)22-12-20-23-17-9-5-6-10-18(17)24-20/h2-11H,12-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: YNTXNAVKRGLRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.388219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77755123
• LogD (pH = 7.4): 2.3032162
• Log P: 2.4677267
• 摩尔折射率: 106.986 cm^3
• 极化性: 41.54311 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.79
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7