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

• ChemBase编号: 631438
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cncn1C1CC1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24(12-15-5-3-2-4-6-15)13-18-9-19(23-27-18)20(26)22-11-17-10-21-14-25(17)16-7-8-16/h2-6,9-10,14,16H,7-8,11-13H2,1H3,(H,22,26)
• InChIKey: OWJXSLNCRRKRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43498677
• LogD (pH = 7.4): 1.4057267
• Log P: 1.5990738
• 摩尔折射率: 103.6887 cm^3
• 极化性: 38.765297 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.19
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8