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

• ChemBase编号: 516321
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C2(CC2)COC)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: COCC1(CC1)N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-21(12-15-7-5-4-6-8-15)13-16-11-17(20-25-16)18(23)22(2)19(9-10-19)14-24-3/h4-8,11H,9-10,12-14H2,1-3H3
• InChIKey: LVQXHWXVESXSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38642684
• LogD (pH = 7.4): 1.7875518
• Log P: 1.9498627
• 摩尔折射率: 97.1769 cm^3
• 极化性: 36.814217 Å^3
• 极化表面积: 58.81 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: 0
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8