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

• ChemBase编号: 706496
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(o1)cccc2)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C23H26N4O3S/c1-26(17-22-25-20-12-6-7-13-21(20)30-22)16-19-15-24-23(31(2,28)29)27(19)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15H,8,11,14,16-17H2,1-2H3
• InChIKey: DITGSMPEEFSBDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.990297
• LogD (pH = 7.4): 3.065325
• Log P: 3.0663705
• 摩尔折射率: 120.3799 cm^3
• 极化性: 48.239 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.52
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8