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

• ChemBase编号: 719714
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(C2CC2)CCC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-3-11-22(16-9-10-16)19(23)18-12-17(24-20-18)14-21(2)13-15-7-5-4-6-8-15/h4-8,12,16H,3,9-11,13-14H2,1-2H3
• InChIKey: RAIXRMRPSHYHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3889234
• LogD (pH = 7.4): 2.7900758
• Log P: 2.9524
• 摩尔折射率: 95.5164 cm^3
• 极化性: 36.11243 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: 1.36
• LOG S: -2.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8