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

• ChemBase编号: 858001
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C21H27N3O2/c1-23(13-15-6-4-3-5-7-15)14-18-12-19(22-26-18)21(25)24(2)20(16-8-9-16)17-10-11-17/h3-7,12,16-17,20H,8-11,13-14H2,1-2H3
• InChIKey: QKSUKRHJXAYXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6648664
• LogD (pH = 7.4): 3.0660753
• Log P: 3.2284267
• 摩尔折射率: 102.5868 cm^3
• 极化性: 39.06694 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.09
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8