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

• ChemBase编号: 627974
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n(ccn1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-22(12-14-6-4-3-5-7-14)13-15-10-16(21-25-15)18(24)20-11-17-19-8-9-23(17)2/h3-10H,11-13H2,1-2H3,(H,20,24)
• InChIKey: JOQCRIRSAUCWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82953787
• LogD (pH = 7.4): 1.1061552
• Log P: 1.2866745
• 摩尔折射率: 95.927 cm^3
• 极化性: 35.81389 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.99
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7