(1,3-benzoxazol-2-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 497920
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(o1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O4S/c1-22(13-18-21-16-7-3-4-8-17(16)27-18)11-14-10-20-19(28(2,24)25)23(14)12-15-6-5-9-26-15/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3
• InChIKey: OOBQRTULAZELLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (1,3-benzoxazol-2-ylmethyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9517589
• LogD (pH = 7.4): 1.0262196
• Log P: 1.0272565
• 摩尔折射率: 104.666 cm^3
• 极化性: 42.386093 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.26
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6