(2,1,3-benzoxadiazol-5-ylmethyl)[(2-cyclohexylpyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 624648
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(non1)ccc(c2)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H23N5O/c1-24(12-14-7-8-17-18(9-14)23-25-22-17)13-15-10-20-19(21-11-15)16-5-3-2-4-6-16/h7-11,16H,2-6,12-13H2,1H3
• InChIKey: QINQKQRGVYCUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-cyclohexylpyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-cyclohexylpyrimidin-5-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[(2-cyclohexylpyrimidin-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7853534
• LogD (pH = 7.4): 3.39492
• Log P: 3.7100012
• 摩尔折射率: 97.781 cm^3
• 极化性: 38.06631 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.31
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5