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

• ChemBase编号: 726422
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-21(10-11-23(2)15-21)16-25(4)20(26)19-12-18(27-22-19)14-24(3)13-17-8-6-5-7-9-17/h5-9,12H,10-11,13-16H2,1-4H3
• InChIKey: JAQQSNSPRJIDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 108.9448 cm^3
• 极化性: 41.32242 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.424351
• LogD (pH = 7.4): 0.66865355
• Log P: 2.1842515