3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(naphthalen-2-yl)-1,2,4-triazine

• ChemBase编号: 469278
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-13-11-23(12-14(2)24-13)19-21-18(10-20-22-19)17-8-7-15-5-3-4-6-16(15)9-17/h3-10,13-14H,11-12H2,1-2H3/t13-,14+
• InChIKey: LOYOYJANRYQYEI-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(naphthalen-2-yl)-1,2,4-triazine
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(naphthalen-2-yl)-1,2,4-triazine
• 别名: 3-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-5-(2-naphthyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.493913
• LogD (pH = 7.4): 3.4939964
• Log P: 3.4939973
• 摩尔折射率: 96.0867 cm^3
• 极化性: 38.32969 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.59
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2