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

• ChemBase编号: 826691
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CC1CCCN1C)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-22(13-16-8-5-4-6-9-16)15-18-12-19(21-26-18)20(25)24(3)14-17-10-7-11-23(17)2/h4-6,8-9,12,17H,7,10-11,13-15H2,1-3H3
• InChIKey: AYGHNIHLUVRWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0934124
• LogD (pH = 7.4): 1.0689192
• Log P: 2.0917141
• 摩尔折射率: 104.2629 cm^3
• 极化性: 39.48099 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7