4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 715508
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)c2ccc(CN(Cc3onc(c3)CC)C)cc2)n(ccn1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(cc1)C(=O)Nc1nccn1C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-16-11-17(26-22-16)13-23(2)12-14-5-7-15(8-6-14)18(25)21-19-20-9-10-24(19)3/h5-11H,4,12-13H2,1-3H3,(H,20,21,25)
• InChIKey: PDAMUVAXBOXPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-N-(1-methylimidazol-2-yl)benzamide
• 别名: 4-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.361165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9195664
• LogD (pH = 7.4): 2.419892
• Log P: 2.636909
• 摩尔折射率: 102.6095 cm^3
• 极化性: 37.746685 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7