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

• ChemBase编号: 691807
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(CC2)N(C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCC(C1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-21(2)16-9-10-23(13-16)19(24)18-11-17(25-20-18)14-22(3)12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3
• InChIKey: SUIMBIZDPGOYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0853693
• LogD (pH = 7.4): -0.013830268
• Log P: 1.5743513
• 摩尔折射率: 99.6183 cm^3
• 极化性: 37.640045 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6