(2R,6S)-2,6-dimethyl-4-{2-[1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine

• ChemBase编号: 664563
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncn1)CCN1C[C@H](O[C@H](C1)C)C)c1c(C)cccc1
• Canonical SMILES: C[C@@H]1CN(CCc2ncnn2c2ccccc2C)C[C@@H](O1)C
• InChI: InChI=1S/C17H24N4O/c1-13-6-4-5-7-16(13)21-17(18-12-19-21)8-9-20-10-14(2)22-15(3)11-20/h4-7,12,14-15H,8-11H2,1-3H3/t14-,15+
• InChIKey: ITSYKAMUCIFDQO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{2-[1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{2-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]ethyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{2-[1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1305354
• LogD (pH = 7.4): 2.5701227
• Log P: 2.7521915
• 摩尔折射率: 89.1162 cm^3
• 极化性: 34.43347 Å^3
• 极化表面积: 43.18 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: 2.78
• LOG S: -2.76
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4