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

• ChemBase编号: 819568
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H19N5O/c1-23(13-19-21-16-8-3-4-9-18(16)24(19)2)12-14-11-17(22-25-14)15-7-5-6-10-20-15/h3-11H,12-13H2,1-2H3
• InChIKey: CGJISEMKGKYPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-benzimidazol-2-yl)-N-[(3-pyridin-2-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): 1.6952587
• LogD (pH = 7.4): 2.659519
• Log P: 2.7080164
• 摩尔折射率: 95.9023 cm^3
• 极化性: 39.140503 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.48
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5