methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](oxan-2-ylmethyl)amine

• ChemBase编号: 444597
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: C(CN1CCOCC1)(CN(CC1OCCCC1)C)(C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H32N2O2/c1-16(2,14-18-7-10-19-11-8-18)13-17(3)12-15-6-4-5-9-20-15/h15H,4-14H2,1-3H3
• InChIKey: VJXOLSIKUWYICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](oxan-2-ylmethyl)amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](oxan-2-ylmethyl)amine
• 别名: N,2,2-trimethyl-3-(4-morpholinyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1056836
• LogD (pH = 7.4): -0.16698816
• Log P: 1.8851061
• 摩尔折射率: 83.5621 cm^3
• 极化性: 33.179363 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6