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

• ChemBase编号: 788928
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(noc2c1CCCC2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H24N4O2/c1-19(12-16-17-7-8-20(16)9-10-21-2)11-14-13-5-3-4-6-15(13)22-18-14/h7-8H,3-6,9-12H2,1-2H3
• InChIKey: ABBRAQGWPKOBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8518445
• LogD (pH = 7.4): 1.4143598
• Log P: 1.4328779
• 摩尔折射率: 85.8688 cm^3
• 极化性: 32.397095 Å^3
• 极化表面积: 56.32 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: 1.5
• LOG S: -1.69
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7