methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][2-methyl-2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 669681
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1(c(ncc1)CCCN(CC(N1CCOCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)CCCc1nccn1C
• InChI: InChI=1S/C16H30N4O/c1-16(2,20-10-12-21-13-11-20)14-18(3)8-5-6-15-17-7-9-19(15)4/h7,9H,5-6,8,10-14H2,1-4H3
• InChIKey: ZYDVKDIEVDODOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-yl)propyl][3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N,2-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2812061
• LogD (pH = 7.4): -1.5450495
• Log P: 1.1159848
• 摩尔折射率: 87.3842 cm^3
• 极化性: 33.941242 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.94
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7