methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 333785
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(ncc(cn1)CN(Cc1cc(no1)c1ccccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H23N5O/c1-24(14-16-12-21-20(22-13-16)25-9-5-6-10-25)15-18-11-19(23-26-18)17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3
• InChIKey: RVEPHVNGCFPJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6504195
• LogD (pH = 7.4): 3.059621
• Log P: 3.2258549
• 摩尔折射率: 103.8769 cm^3
• 极化性: 39.900402 Å^3
• 极化表面积: 58.29 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: 2.6
• LOG S: -2.96
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6