[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 474858
• 分子式: C16H31N5O
• 平均质量: 309.45024
• 单一同位素质量: 309.25286064
• SMILES: c1(n(cnn1)C(C)C)CN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H31N5O/c1-14(2)21-13-17-18-15(21)10-19(5)11-16(3,4)12-20-6-8-22-9-7-20/h13-14H,6-12H2,1-5H3
• InChIKey: VUAGIBJNCUJUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2,2-trimethyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8351223
• LogD (pH = 7.4): 0.14821316
• Log P: 0.7377254
• 摩尔折射率: 91.8811 cm^3
• 极化性: 34.97777 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.24
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7