N-cyclopentyl-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 829113
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-22(12-11-15-7-3-2-4-8-15)14-17-13-18(21-24-17)19(23)20-16-9-5-6-10-16/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,20,23)
• InChIKey: SKUUOMQWDZMQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77890366
• LogD (pH = 7.4): 2.5026643
• Log P: 3.0271919
• 摩尔折射率: 95.3041 cm^3
• 极化性: 36.038433 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.97
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7