5-{[benzyl(methyl)amino]methyl}-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 750448
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nccn1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(2)25-10-9-21-19(25)12-22-20(26)18-11-17(27-23-18)14-24(3)13-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,22,26)
• InChIKey: FAFIDUIRZICHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-isopropylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.133782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027266191
• LogD (pH = 7.4): 1.8815337
• Log P: 2.0600574
• 摩尔折射率: 105.0944 cm^3
• 极化性: 39.4901 Å^3
• 极化表面积: 76.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 76.19 Å^2