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

• ChemBase编号: 562775
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1nccn1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-22(12-15-7-5-4-6-8-15)13-16-11-17(21-26-16)19(25)24(3)14-18-20-9-10-23(18)2/h4-11H,12-14H2,1-3H3
• InChIKey: KYAGXEHWJIWZDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60185635
• LogD (pH = 7.4): 1.3303506
• Log P: 1.5103506
• 摩尔折射率: 100.8237 cm^3
• 极化性: 37.65178 Å^3
• 极化表面积: 67.4 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: 0
• Log P: -0.28
• LOG S: -2.85
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7