methyl[(1-methyl-1H-indol-6-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 729621
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c(cc(o1)CN(Cc1cc2n(ccc2cc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H20N4O/c1-23(13-15-6-7-16-8-10-24(2)20(16)11-15)14-17-12-19(22-25-17)18-5-3-4-9-21-18/h3-12H,13-14H2,1-2H3
• InChIKey: VLMQXEFJZCBONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-6-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylindol-6-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-indol-6-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0573322
• LogD (pH = 7.4): 2.8107274
• Log P: 3.4473538
• 摩尔折射率: 98.7513 cm^3
• 极化性: 40.061684 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.57
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5