5-{[benzyl(methyl)amino]methyl}-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 502125
• 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)NCC(n1ncc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC(n1ncc(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15-10-22-25(12-15)16(2)11-21-20(26)19-9-18(27-23-19)14-24(3)13-17-7-5-4-6-8-17/h4-10,12,16H,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: NVJDSFAEAXUKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.193795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9787899
• LogD (pH = 7.4): 2.380741
• Log P: 2.5434062
• 摩尔折射率: 116.5883 cm^3
• 极化性: 39.489117 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: 1.42
• LOG S: -3.09
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8