(1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 861647
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c([nH]cc1CN(CC1OCCOC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nc([nH]c1)c1ccccc1)CC1OCCOC1
• InChI: InChI=1S/C16H21N3O2/c1-19(11-15-12-20-7-8-21-15)10-14-9-17-16(18-14)13-5-3-2-4-6-13/h2-6,9,15H,7-8,10-12H2,1H3,(H,17,18)
• InChIKey: SBYYSXNVUFXYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl)[(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl[(2-phenyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.195376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030733809
• LogD (pH = 7.4): 1.4947478
• Log P: 1.6967058
• 摩尔折射率: 91.9231 cm^3
• 极化性: 32.47839 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.91
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5