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

• ChemBase编号: 591281
• 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(CCN1CCCC1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CCN1CCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-22(15-17-8-4-3-5-9-17)16-18-14-19(21-26-18)20(25)23(2)12-13-24-10-6-7-11-24/h3-5,8-9,14H,6-7,10-13,15-16H2,1-2H3
• InChIKey: FEOJBJZFGBGRFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.1436067
• LogD (pH = 7.4): 1.0186903
• Log P: 2.031947
• 摩尔折射率: 104.5927 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: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5