methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 707833
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(no1)c1ccncc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-4-5-7-19(15)22-24-21(16(2)27-22)14-26(3)13-18-12-20(25-28-18)17-8-10-23-11-9-17/h4-12H,13-14H2,1-3H3
• InChIKey: IUXJFIWFWFBZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2876036
• LogD (pH = 7.4): 3.4240427
• Log P: 3.5001817
• 摩尔折射率: 118.6198 cm^3
• 极化性: 42.80996 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.48
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6