methyl(2-phenylethyl){[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 596118
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-20(12-9-15-7-3-2-4-8-15)14-16-13-17(19-23-16)18(22)21-10-5-6-11-21/h2-4,7-8,13H,5-6,9-12,14H2,1H3
• InChIKey: SNEAJAHKRRFQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl){[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenylethyl){[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenyl-N-{[3-(1-pyrrolidinylcarbonyl)-5-isoxazolyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.054532826
• LogD (pH = 7.4): 1.7780809
• Log P: 2.3019636
• 摩尔折射率: 91.3286 cm^3
• 极化性: 34.19791 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6