[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 755338
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(onc1C)C)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C17H23N3O/c1-12-17(13(2)21-18-12)11-19(3)8-14-5-6-15-9-20(4)10-16(15)7-14/h5-7H,8-11H2,1-4H3
• InChIKey: XDNVYWIHYWDLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-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): -1.8577967
• LogD (pH = 7.4): 1.2459583
• Log P: 2.0272167
• 摩尔折射率: 87.4938 cm^3
• 极化性: 32.793705 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.89
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4