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

• ChemBase编号: 671924
• 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)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1ccn[nH]1)C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-22(11-14-6-4-3-5-7-14)13-16-10-17(21-25-16)18(24)23(2)12-15-8-9-19-20-15/h3-10H,11-13H2,1-2H3,(H,19,20)
• InChIKey: DLNNIUFRHZURAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0075038592
• LogD (pH = 7.4): 1.3938215
• Log P: 1.5561632
• 摩尔折射率: 97.2101 cm^3
• 极化性: 35.886433 Å^3
• 极化表面积: 78.26 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: 0.99
• LOG S: -2.14
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7