{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 570681
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(noc2c1CCCC2)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H22N4O/c1-22(13-18-17-4-2-3-5-19(17)24-21-18)12-15-6-8-16(9-7-15)23-11-10-20-14-23/h6-11,14H,2-5,12-13H2,1H3
• InChIKey: ZWDUUHRIIVYEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1060488
• LogD (pH = 7.4): 2.8865063
• Log P: 3.0646453
• 摩尔折射率: 105.5952 cm^3
• 极化性: 36.51986 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 3.16
• LOG S: -3.24
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5